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CHEMBRIDGE-ZINC02900784

 MMsINC code: MMs00738932
Type: Neutral
Formula: C9H18NO2+
SMILES:   O(C(=O)C1CC[N+](CC1)(C)C)C
InChI:   InChI=1/C9H18NO2/c1-10(2)6-4-8(5-7-10)9(11)12-3/h8H,4-7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -0.07508  SlogP: 0.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139624  Sterimol/B1: 1.969  Sterimol/B2: 3.6102  Sterimol/B3: 3.82488
  Sterimol/B4: 4.66411  Sterimol/L: 12.1173 
 
 Surface and Volume Properties
  Accessible surface: 377.931  Positive charged surface: 341.13  Negative charged surface: 36.8017  Volume: 181.5
  Hydrophobic surface: 297.682  Hydrophilic surface: 80.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: no related molecules available.