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PUBCHEM-ZINC03138829

 MMsINC code: MMs03000466
Type: Neutral
Formula: C9H17N
SMILES:   NC12CC(CCC1)CCC2
InChI:   InChI=1/C9H17N/c10-9-5-1-3-8(7-9)4-2-6-9/h8H,1-7,10H2/t8-,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -1.6952  SlogP: 2.058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.560742  Sterimol/B1: 2.25464  Sterimol/B2: 2.50413  Sterimol/B3: 4.65653
  Sterimol/B4: 5.33878  Sterimol/L: 8.73732 
 
 Surface and Volume Properties
  Accessible surface: 320.373  Positive charged surface: 264.837  Negative charged surface: 55.5356  Volume: 156.75
  Hydrophobic surface: 268.715  Hydrophilic surface: 51.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03000467
PUBCHEM-ZINC03138829