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ACROSORGANICS-ZINC02015036

 MMsINC code: MMs00012332
Type: Ionized
Formula: C9H10NO5-
SMILES:   Oc1cc(ccc1O)C(O)C(N)C(=O)[O-]
InChI:   InChI=1/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/p-1/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.181 g/mol  logS: -0.37965  SlogP: -1.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108222  Sterimol/B1: 2.37153  Sterimol/B2: 2.9072  Sterimol/B3: 3.28401
  Sterimol/B4: 5.34981  Sterimol/L: 12.2198 
 
 Surface and Volume Properties
  Accessible surface: 378.941  Positive charged surface: 214.444  Negative charged surface: 164.497  Volume: 179.25
  Hydrophobic surface: 142.016  Hydrophilic surface: 236.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  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:


MMs00012331
ACROSORGANICS-ZINC02015036