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CHEMDIV-ZINC01783593

 MMsINC code: MMs00868224
Type: Neutral
Formula: C15H18N2O4
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C15H18N2O4/c1-21-11-2-3-13-12(8-11)10(9-17-13)6-7-16-14(18)4-5-15(19)20/h2-3,8-9,17H,4-7H2,1H3,(H,16,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -1.69244  SlogP: 1.69997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364447  Sterimol/B1: 2.54268  Sterimol/B2: 3.1894  Sterimol/B3: 3.27972
  Sterimol/B4: 8.4391  Sterimol/L: 17.5055 
 
 Surface and Volume Properties
  Accessible surface: 560.236  Positive charged surface: 384.048  Negative charged surface: 171.325  Volume: 276.625
  Hydrophobic surface: 354.097  Hydrophilic surface: 206.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00868225
CHEMDIV-ZINC01783593