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NCID-ZINC01707599

 MMsINC code: MMs02335773
Type: Ionized
Formula: C9H16NO+
SMILES:   O=C1CC2[NH+](C(C1)CC2)CC
InChI:   InChI=1/C9H15NO/c1-2-10-7-3-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/p+1/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.233 g/mol  logS: -0.58766  SlogP: -0.2149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390675  Sterimol/B1: 3.40131  Sterimol/B2: 3.56467  Sterimol/B3: 4.02262
  Sterimol/B4: 4.49569  Sterimol/L: 10.578 
 
 Surface and Volume Properties
  Accessible surface: 343.19  Positive charged surface: 252.156  Negative charged surface: 91.034  Volume: 165.75
  Hydrophobic surface: 267.614  Hydrophilic surface: 75.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02335772
NCID-ZINC01707599