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ASINEX-ZINC00277198

 MMsINC code: MMs00106372
Type: Neutral
Formula: C17H17NO4
SMILES:   O(c1cc(ccc1)C)c1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C17H17NO4/c1-12-3-2-4-15(11-12)22-14-7-5-13(6-8-14)18-16(19)9-10-17(20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -3.60328  SlogP: 3.59062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367365  Sterimol/B1: 2.60743  Sterimol/B2: 3.15598  Sterimol/B3: 4.1018
  Sterimol/B4: 4.62239  Sterimol/L: 19.7226 
 
 Surface and Volume Properties
  Accessible surface: 562.626  Positive charged surface: 344.611  Negative charged surface: 218.015  Volume: 284.125
  Hydrophobic surface: 421.226  Hydrophilic surface: 141.4
 
 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


MMs00106373
ASINEX-ZINC00277198