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PUBCHEM-ZINC05140003

 MMsINC code: MMs03211838
Type: Neutral
Formula: C9H13N
SMILES:   n1cc(ccc1)C(CC)C
InChI:   InChI=1/C9H13N/c1-3-8(2)9-5-4-6-10-7-9/h4-8H,3H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.83287  SlogP: 2.5951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180183  Sterimol/B1: 2.48197  Sterimol/B2: 2.90813  Sterimol/B3: 3.88633
  Sterimol/B4: 4.35162  Sterimol/L: 10.9354 
 
 Surface and Volume Properties
  Accessible surface: 339.918  Positive charged surface: 242.5  Negative charged surface: 97.4182  Volume: 156
  Hydrophobic surface: 282.001  Hydrophilic surface: 57.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.