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PUBCHEM-ZINC05967054

 MMsINC code: MMs03466864
Type: Ionized
Formula: C10H17N2O3+
SMILES:   O(C(=O)C(=O)N1C2CCC1C[NH+](C2)C)C
InChI:   InChI=1/C10H16N2O3/c1-11-5-7-3-4-8(6-11)12(7)9(13)10(14)15-2/h7-8H,3-6H2,1-2H3/p+1/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -0.64001  SlogP: -1.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194105  Sterimol/B1: 2.22987  Sterimol/B2: 3.6683  Sterimol/B3: 4.10991
  Sterimol/B4: 6.41957  Sterimol/L: 12.6587 
 
 Surface and Volume Properties
  Accessible surface: 421.246  Positive charged surface: 342.494  Negative charged surface: 78.7524  Volume: 207.5
  Hydrophobic surface: 302.624  Hydrophilic surface: 118.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03466863
PUBCHEM-ZINC05967054