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PUBCHEM-ZINC06048865

 MMsINC code: MMs03514011
Type: Neutral
Formula: C20H27NO2
SMILES:   O(C(CC)C(=O)NC12CC3CC(C1)CC(C2)C3)c1ccccc1
InChI:   InChI=1/C20H27NO2/c1-2-18(23-17-6-4-3-5-7-17)19(22)21-20-11-14-8-15(12-20)10-16(9-14)13-20/h3-7,14-16,18H,2,8-13H2,1H3,(H,21,22)/t14-,15+,16-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.96329  SlogP: 3.929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956217  Sterimol/B1: 2.49126  Sterimol/B2: 3.46919  Sterimol/B3: 4.36889
  Sterimol/B4: 6.53033  Sterimol/L: 16.1356 
 
 Surface and Volume Properties
  Accessible surface: 560.005  Positive charged surface: 399.602  Negative charged surface: 160.403  Volume: 321
  Hydrophobic surface: 510.67  Hydrophilic surface: 49.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.