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PUBCHEM-ZINC06067563

 MMsINC code: MMs03520511
Type: Neutral
Formula: C20H25NO3
SMILES:   O=C1CCC2C3C(C4(CCC(=O)CC4(CC3)C#N)C)C(=O)CC12C
InChI:   InChI=1/C20H25NO3/c1-18-10-15(23)17-13(14(18)3-4-16(18)24)6-8-20(11-21)9-12(22)5-7-19(17,20)2/h13-14,17H,3-10H2,1-2H3/t13-,14-,17+,18-,19+,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -2.29551  SlogP: 3.24008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162551  Sterimol/B1: 1.97149  Sterimol/B2: 3.76809  Sterimol/B3: 5.2479
  Sterimol/B4: 6.1516  Sterimol/L: 13.907 
 
 Surface and Volume Properties
  Accessible surface: 495.074  Positive charged surface: 288.934  Negative charged surface: 206.141  Volume: 312
  Hydrophobic surface: 320.284  Hydrophilic surface: 174.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.