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CHEMDIV-ZINC00378451

 MMsINC code: MMs00849773
Type: Neutral
Formula: C17H13NO5
SMILES:   Oc1ccc(cc1)CC(N1C(=O)c2c(cccc2)C1=O)C(O)=O
InChI:   InChI=1/C17H13NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h1-8,14,19H,9H2,(H,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.293 g/mol  logS: -3.39799  SlogP: 1.68407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160711  Sterimol/B1: 3.43743  Sterimol/B2: 4.10693  Sterimol/B3: 4.3215
  Sterimol/B4: 8.06715  Sterimol/L: 12.8158 
 
 Surface and Volume Properties
  Accessible surface: 510.756  Positive charged surface: 270.007  Negative charged surface: 240.749  Volume: 275.5
  Hydrophobic surface: 321.024  Hydrophilic surface: 189.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00849774
CHEMDIV-ZINC00378451