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PUBCHEM-ZINC05294206

 MMsINC code: MMs03234254
Type: Neutral
Formula: C20H19NO4
SMILES:   O=C1N(C(CC(C)C)C(O)=O)C(=O)c2c3c1ccc1CCc(c13)cc2
InChI:   InChI=1/C20H19NO4/c1-10(2)9-15(20(24)25)21-18(22)13-7-5-11-3-4-12-6-8-14(19(21)23)17(13)16(11)12/h5-8,10,15H,3-4,9H2,1-2H3,(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -6.21367  SlogP: 3.03364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163846  Sterimol/B1: 2.79293  Sterimol/B2: 4.097  Sterimol/B3: 5.05387
  Sterimol/B4: 6.57874  Sterimol/L: 13.6794 
 
 Surface and Volume Properties
  Accessible surface: 548.656  Positive charged surface: 325.73  Negative charged surface: 212.106  Volume: 312.625
  Hydrophobic surface: 388.856  Hydrophilic surface: 159.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03234255
PUBCHEM-ZINC05294206