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CHEMBRIDGE-ZINC02896601

 MMsINC code: MMs00737930
Type: Neutral
Formula: C9H18NO3+
SMILES:   OC(=O)CCC(=O)CC[N+](C)(C)C
InChI:   InChI=1/C9H17NO3/c1-10(2,3)7-6-8(11)4-5-9(12)13/h4-7H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.247 g/mol  logS: 0.669  SlogP: 0.5166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0771972  Sterimol/B1: 2.35863  Sterimol/B2: 2.37479  Sterimol/B3: 4.1748
  Sterimol/B4: 4.77434  Sterimol/L: 14.3253 
 
 Surface and Volume Properties
  Accessible surface: 415.135  Positive charged surface: 333.568  Negative charged surface: 81.5673  Volume: 193.125
  Hydrophobic surface: 232.672  Hydrophilic surface: 182.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00737931
CHEMBRIDGE-ZINC02896601