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CHEMDIV-ZINC00210781

 MMsINC code: MMs00840319
Type: Neutral
Formula: C14H15NO4
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C14H15NO4/c1-8(2)5-6-15-12(16)10-4-3-9(14(18)19)7-11(10)13(15)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -3.46355  SlogP: 2.0269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510885  Sterimol/B1: 2.17972  Sterimol/B2: 3.92157  Sterimol/B3: 4.33088
  Sterimol/B4: 4.46742  Sterimol/L: 16.0833 
 
 Surface and Volume Properties
  Accessible surface: 485.216  Positive charged surface: 294.008  Negative charged surface: 191.208  Volume: 243
  Hydrophobic surface: 271.835  Hydrophilic surface: 213.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00840320
CHEMDIV-ZINC00210781