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PUBCHEM-ZINC05752280

 MMsINC code: MMs03371529
Type: Ionized
Formula: C9H18N+
SMILES:   [NH3+]C1(C2CC(CC2)C1C)C
InChI:   InChI=1/C9H17N/c1-6-7-3-4-8(5-7)9(6,2)10/h6-8H,3-5,10H2,1-2H3/p+1/t6-,7+,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.25 g/mol  logS: -1.35736  SlogP: 1.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.480279  Sterimol/B1: 2.3944  Sterimol/B2: 2.73199  Sterimol/B3: 3.95083
  Sterimol/B4: 5.97358  Sterimol/L: 8.51717 
 
 Surface and Volume Properties
  Accessible surface: 332.911  Positive charged surface: 266.916  Negative charged surface: 65.9951  Volume: 163.625
  Hydrophobic surface: 253.548  Hydrophilic surface: 79.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03371528
PUBCHEM-ZINC05752280