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CHEMBRIDGE-ZINC02756205

 MMsINC code: MMs00715533
Type: Ionized
Formula: C10H19N2O3+
SMILES:   O(C(=O)C(=O)N1CC[NH+](CC1)CC)CC
InChI:   InChI=1/C10H18N2O3/c1-3-11-5-7-12(8-6-11)9(13)10(14)15-4-2/h3-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -0.74205  SlogP: -1.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10996  Sterimol/B1: 2.20432  Sterimol/B2: 3.1943  Sterimol/B3: 3.68741
  Sterimol/B4: 6.33332  Sterimol/L: 13.0123 
 
 Surface and Volume Properties
  Accessible surface: 450.118  Positive charged surface: 341.41  Negative charged surface: 108.708  Volume: 219.125
  Hydrophobic surface: 300.602  Hydrophilic surface: 149.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00715532
CHEMBRIDGE-ZINC02756205