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CHEMBRIDGE-ZINC00291755

 MMsINC code: MMs00602339
Type: Neutral
Formula: C15H19NO4
SMILES:   O1CCCC1C(CC(=O)Nc1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C15H19NO4/c1-10-4-6-11(7-5-10)16-14(17)9-12(15(18)19)13-3-2-8-20-13/h4-7,12-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.39015  SlogP: 2.20342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625573  Sterimol/B1: 2.94258  Sterimol/B2: 3.64204  Sterimol/B3: 4.26818
  Sterimol/B4: 4.28277  Sterimol/L: 16.783 
 
 Surface and Volume Properties
  Accessible surface: 533.935  Positive charged surface: 368.539  Negative charged surface: 165.396  Volume: 266.125
  Hydrophobic surface: 419.466  Hydrophilic surface: 114.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00602340
CHEMBRIDGE-ZINC00291755