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OAKWOOD-ZINC04244832

 MMsINC code: MMs02549541
Type: Ionized
Formula: C10H12NO3-
SMILES:   O(C)c1ccc(NC(C(=O)[O-])C)cc1
InChI:   InChI=1/C10H13NO3/c1-7(10(12)13)11-8-3-5-9(14-2)6-4-8/h3-7,11H,1-2H3,(H,12,13)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.21 g/mol  logS: -1.81522  SlogP: 0.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493774  Sterimol/B1: 2.25966  Sterimol/B2: 2.32382  Sterimol/B3: 3.72996
  Sterimol/B4: 5.33687  Sterimol/L: 13.9502 
 
 Surface and Volume Properties
  Accessible surface: 403.477  Positive charged surface: 251.633  Negative charged surface: 151.844  Volume: 188.375
  Hydrophobic surface: 282.714  Hydrophilic surface: 120.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02549540
OAKWOOD-ZINC04244832