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CHEMBLOCK-ZINC04690120

 MMsINC code: MMs00569733
Type: Neutral
Formula: C21H29NO3
SMILES:   O(C(CNC(=O)c1ccc(OC)cc1)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H29NO3/c1-14(13-22-20(23)18-3-5-19(24-2)6-4-18)25-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17H,7-13H2,1-2H3,(H,22,23)/t14-,15-,16+,17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -4.87772  SlogP: 3.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076646  Sterimol/B1: 2.13653  Sterimol/B2: 3.84297  Sterimol/B3: 3.98693
  Sterimol/B4: 8.60891  Sterimol/L: 14.8381 
 
 Surface and Volume Properties
  Accessible surface: 593.313  Positive charged surface: 437.544  Negative charged surface: 155.769  Volume: 346.5
  Hydrophobic surface: 522.221  Hydrophilic surface: 71.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.