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NANOSIN-ZINC03895367

 MMsINC code: MMs02203133
Type: Neutral
Formula: C14H23NO2
SMILES:   OC(=O)C(N)C12CC3(CC(C1)(CC(C2)C3)C)C
InChI:   InChI=1/C14H23NO2/c1-12-3-9-4-13(2,6-12)8-14(5-9,7-12)10(15)11(16)17/h9-10H,3-8,15H2,1-2H3,(H,16,17)/t9-,10-,12+,13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -4.0259  SlogP: 2.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368253  Sterimol/B1: 2.16607  Sterimol/B2: 2.77455  Sterimol/B3: 5.00885
  Sterimol/B4: 7.26806  Sterimol/L: 10.8053 
 
 Surface and Volume Properties
  Accessible surface: 420.331  Positive charged surface: 306.767  Negative charged surface: 113.564  Volume: 237.625
  Hydrophobic surface: 257.86  Hydrophilic surface: 162.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.