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PUBCHEM-ZINC04636244

 MMsINC code: MMs03144003
Type: Neutral
Formula: C20H19NO3
SMILES:   OC(=O)c1n(c2c(cccc2)c1C=O)Cc1c(cc(cc1C)C)C
InChI:   InChI=1/C20H19NO3/c1-12-8-13(2)16(14(3)9-12)10-21-18-7-5-4-6-15(18)17(11-22)19(21)20(23)24/h4-9,11H,10H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -4.88688  SlogP: 4.39196  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173304  Sterimol/B1: 2.18989  Sterimol/B2: 3.64127  Sterimol/B3: 5.26652
  Sterimol/B4: 6.82681  Sterimol/L: 13.7212 
 
 Surface and Volume Properties
  Accessible surface: 525.263  Positive charged surface: 296.951  Negative charged surface: 223.453  Volume: 310.25
  Hydrophobic surface: 396.219  Hydrophilic surface: 129.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03144004
PUBCHEM-ZINC04636244