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ACROSORGANICS-ZINC02015036

 MMsINC code: MMs00012331
Type: Neutral
Formula: C9H11NO5
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)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.189 g/mol  logS: -0.1192  SlogP: -0.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836962  Sterimol/B1: 2.48838  Sterimol/B2: 3.18279  Sterimol/B3: 3.22734
  Sterimol/B4: 5.14512  Sterimol/L: 12.5715 
 
 Surface and Volume Properties
  Accessible surface: 393.439  Positive charged surface: 243.819  Negative charged surface: 149.62  Volume: 183
  Hydrophobic surface: 125.783  Hydrophilic surface: 267.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00012332
ACROSORGANICS-ZINC02015036