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ENAMINE-ZINC05072704

 MMsINC code: MMs01583813
Type: Neutral
Formula: C19H16O2
SMILES:   O=C1/C(/CCC1C(=O)c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C19H16O2/c20-18(15-9-5-2-6-10-15)17-12-11-16(19(17)21)13-14-7-3-1-4-8-14/h1-10,13,17H,11-12H2/b16-13+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.335 g/mol  logS: -4.29346  SlogP: 3.932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0628734  Sterimol/B1: 3.88171  Sterimol/B2: 4.04132  Sterimol/B3: 4.10365
  Sterimol/B4: 4.12234  Sterimol/L: 17.1272 
 
 Surface and Volume Properties
  Accessible surface: 520.428  Positive charged surface: 273.684  Negative charged surface: 246.744  Volume: 278.625
  Hydrophobic surface: 460.823  Hydrophilic surface: 59.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01583814
ENAMINE-ZINC05072704