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ASINEX-ZINC00216581

 MMsINC code: MMs00093638
Type: Neutral
Formula: C13H15NO4
SMILES:   O1c2c(N(CCC(O)=O)C(=O)C1C)cc(cc2)C
InChI:   InChI=1/C13H15NO4/c1-8-3-4-11-10(7-8)14(6-5-12(15)16)13(17)9(2)18-11/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -2.35909  SlogP: 1.58362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131081  Sterimol/B1: 2.11829  Sterimol/B2: 2.41188  Sterimol/B3: 3.73597
  Sterimol/B4: 8.77805  Sterimol/L: 12.1337 
 
 Surface and Volume Properties
  Accessible surface: 461.599  Positive charged surface: 281.407  Negative charged surface: 180.193  Volume: 233.625
  Hydrophobic surface: 298.236  Hydrophilic surface: 163.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00093639
ASINEX-ZINC00216581