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PUBCHEM-ZINC02956914

 MMsINC code: MMs02966596
Type: Neutral
Formula: C20H21NO4
SMILES:   OC(=O)C(\C(=C/c1c2c(n(c1)C)cccc2)\C(O)=O)=C1CCCCC1
InChI:   InChI=1/C20H21NO4/c1-21-12-14(15-9-5-6-10-17(15)21)11-16(19(22)23)18(20(24)25)13-7-3-2-4-8-13/h5-6,9-12H,2-4,7-8H2,1H3,(H,22,23)(H,24,25)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.65968  SlogP: 4.3508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319892  Sterimol/B1: 2.67396  Sterimol/B2: 2.7235  Sterimol/B3: 7.03106
  Sterimol/B4: 8.16069  Sterimol/L: 12.9451 
 
 Surface and Volume Properties
  Accessible surface: 552.84  Positive charged surface: 355.395  Negative charged surface: 194.827  Volume: 323.125
  Hydrophobic surface: 394.697  Hydrophilic surface: 158.143
 
 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


MMs02966597
PUBCHEM-ZINC02956914