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ENAMINE-ZINC05612400

 MMsINC code: MMs01627571
Type: Neutral
Formula: C21H27NO3
SMILES:   O(CC(=O)NCC12CC3CC(C1)CC(C2)C3)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C21H27NO3/c1-14(23)18-3-2-4-19(8-18)25-12-20(24)22-13-21-9-15-5-16(10-21)7-17(6-15)11-21/h2-4,8,15-17H,5-7,9-13H2,1H3,(H,22,24)/t15-,16+,17-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -5.63782  SlogP: 3.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366784  Sterimol/B1: 3.62484  Sterimol/B2: 3.62533  Sterimol/B3: 3.89038
  Sterimol/B4: 4.57162  Sterimol/L: 19.44 
 
 Surface and Volume Properties
  Accessible surface: 618.95  Positive charged surface: 425.668  Negative charged surface: 193.282  Volume: 340.875
  Hydrophobic surface: 528.722  Hydrophilic surface: 90.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.