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ASINEX-ZINC00856799

 MMsINC code: MMs00195511
Type: Neutral
Formula: C30H37NO5
SMILES:   O1CCC(CC1(C)C)C(CCN(C(=O)c1occc1)Cc1ccc(OC)cc1)c1ccccc1OC
InChI:   InChI=1/C30H37NO5/c1-30(2)20-23(16-19-36-30)25(26-8-5-6-9-27(26)34-4)15-17-31(29(32)28-10-7-18-35-28)21-22-11-13-24(33-3)14-12-22/h5-14,18,23,25H,15-17,19-21H2,1-4H3/t23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.628 g/mol  logS: -6.37672  SlogP: 6.5847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161422  Sterimol/B1: 3.96667  Sterimol/B2: 4.81835  Sterimol/B3: 5.85334
  Sterimol/B4: 8.85772  Sterimol/L: 18.64 
 
 Surface and Volume Properties
  Accessible surface: 787.367  Positive charged surface: 553.578  Negative charged surface: 233.789  Volume: 495.5
  Hydrophobic surface: 700.32  Hydrophilic surface: 87.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.