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ENAMINE-ZINC07157117

 MMsINC code: MMs01723391
Type: Neutral
Formula: C24H17NO2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CC2)=C/c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H17NO2/c26-24(27)22-19-10-3-4-11-21(19)25-23-17(12-13-20(22)23)14-16-8-5-7-15-6-1-2-9-18(15)16/h1-11,14H,12-13H2,(H,26,27)/b17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.405 g/mol  logS: -6.29628  SlogP: 5.57297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377022  Sterimol/B1: 2.88223  Sterimol/B2: 3.5282  Sterimol/B3: 4.12088
  Sterimol/B4: 6.72045  Sterimol/L: 16.9558 
 
 Surface and Volume Properties
  Accessible surface: 603.635  Positive charged surface: 319.683  Negative charged surface: 267.179  Volume: 340
  Hydrophobic surface: 495.839  Hydrophilic surface: 107.796
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01723392
ENAMINE-ZINC07157117