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IBS-ZINC02108936

 MMsINC code: MMs01787081
Type: Neutral
Formula: C31H41NO4
SMILES:   O1CCOC12CC1(O)C(=C3C(C4CCC(O)(C#CC)C4(CC3c3ccc(N(C)C)cc3)C)C
C1)CC2
InChI:   InChI=1/C31H41NO4/c1-5-13-30(34)15-11-25-23-10-14-29(33)20-31(35-17-18-36-31)16-12-26(29)27(23)24(19-28(25,30)2)21-6-8-22(9-7-21)32(3)4/h6-9,23-25,33-34H,10-12,14-20H2,1-4H3/t23-,24-,25-,28-,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.672 g/mol  logS: -5.70841  SlogP: 4.77531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165763  Sterimol/B1: 2.24644  Sterimol/B2: 5.99324  Sterimol/B3: 6.39666
  Sterimol/B4: 7.00992  Sterimol/L: 17.8153 
 
 Surface and Volume Properties
  Accessible surface: 754.248  Positive charged surface: 588.323  Negative charged surface: 165.925  Volume: 492.625
  Hydrophobic surface: 643.833  Hydrophilic surface: 110.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.