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PUBCHEM-ZINC06236968

 MMsINC code: MMs03629190
Type: Neutral
Formula: C20H27NO2
SMILES:   O(C(C(=O)NCC12CC3CC(C1)CC(C2)C3)C)c1ccccc1
InChI:   InChI=1/C20H27NO2/c1-14(23-18-5-3-2-4-6-18)19(22)21-13-20-10-15-7-16(11-20)9-17(8-15)12-20/h2-6,14-17H,7-13H2,1H3,(H,21,22)/t14-,15-,16+,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -5.65276  SlogP: 3.7865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765088  Sterimol/B1: 2.20521  Sterimol/B2: 3.94522  Sterimol/B3: 4.37771
  Sterimol/B4: 5.74273  Sterimol/L: 16.9418 
 
 Surface and Volume Properties
  Accessible surface: 573.789  Positive charged surface: 400.56  Negative charged surface: 173.229  Volume: 321.625
  Hydrophobic surface: 513.176  Hydrophilic surface: 60.613
 
 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.