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CHEMDIV-ZINC00191475

 MMsINC code: MMs00837441
Type: Neutral
Formula: C17H16ClNO4
SMILES:   Clc1cc(NC(=O)CCC(O)=O)ccc1Oc1ccc(cc1)C
InChI:   InChI=1/C17H16ClNO4/c1-11-2-5-13(6-3-11)23-15-7-4-12(10-14(15)18)19-16(20)8-9-17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.771 g/mol  logS: -4.33757  SlogP: 4.24402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411919  Sterimol/B1: 2.40871  Sterimol/B2: 3.39417  Sterimol/B3: 4.04835
  Sterimol/B4: 8.94029  Sterimol/L: 17.9834 
 
 Surface and Volume Properties
  Accessible surface: 586.271  Positive charged surface: 323.97  Negative charged surface: 262.301  Volume: 298.875
  Hydrophobic surface: 444.984  Hydrophilic surface: 141.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00837442
CHEMDIV-ZINC00191475