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NCID-ZINC01631058

 MMsINC code: MMs02276128
Type: Ionized
Formula: C10H18NO4-
SMILES:   O=C([O-])C([NH3+])C(CCCCC)CC(=O)[O-]
InChI:   InChI=1/C10H19NO4/c1-2-3-4-5-7(6-8(12)13)9(11)10(14)15/h7,9H,2-6,11H2,1H3,(H,12,13)(H,14,15)/p-1/t7-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.7778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.257 g/mol  logS: -2.11643  SlogP: -2.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943965  Sterimol/B1: 2.98023  Sterimol/B2: 4.0908  Sterimol/B3: 4.12533
  Sterimol/B4: 4.48748  Sterimol/L: 13.3916 
 
 Surface and Volume Properties
  Accessible surface: 435.104  Positive charged surface: 283.399  Negative charged surface: 151.704  Volume: 210.625
  Hydrophobic surface: 217.198  Hydrophilic surface: 217.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02276127
NCID-ZINC01631058