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PUBCHEM-ZINC02024512

 MMsINC code: MMs02857609
Type: Neutral
Formula: C14H15NO4
SMILES:   OC(=O)Cc1c2c(n(C)c1CCC(O)=O)cccc2
InChI:   InChI=1/C14H15NO4/c1-15-11-5-3-2-4-9(11)10(8-14(18)19)12(15)6-7-13(16)17/h2-5H,6-8H2,1H3,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -1.66537  SlogP: 2.18174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113813  Sterimol/B1: 2.08864  Sterimol/B2: 2.67556  Sterimol/B3: 4.0793
  Sterimol/B4: 8.76784  Sterimol/L: 13.72 
 
 Surface and Volume Properties
  Accessible surface: 471.09  Positive charged surface: 291.437  Negative charged surface: 175.753  Volume: 244.75
  Hydrophobic surface: 285.524  Hydrophilic surface: 185.566
 
 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


MMs02857610
PUBCHEM-ZINC02024512