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IBS-ZINC02104239

 MMsINC code: MMs01785827
Type: Neutral
Formula: C24H33NO4
SMILES:   O1C2C(C(CN(CC(O)c3ccccc3)C)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C24H33NO4/c1-15-8-7-11-17-12-20-21(22(27)24(15,17)2)18(23(28)29-20)13-25(3)14-19(26)16-9-5-4-6-10-16/h4-6,9-11,15,18-22,26-27H,7-8,12-14H2,1-3H3/t15-,18+,19+,20-,21-,22+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.531 g/mol  logS: -3.32191  SlogP: 3.0323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124093  Sterimol/B1: 2.97702  Sterimol/B2: 3.22574  Sterimol/B3: 4.67528
  Sterimol/B4: 8.25136  Sterimol/L: 15.8175 
 
 Surface and Volume Properties
  Accessible surface: 600.83  Positive charged surface: 400.343  Negative charged surface: 200.487  Volume: 399.25
  Hydrophobic surface: 465.575  Hydrophilic surface: 135.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.