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NCID-ZINC01713802

 MMsINC code: MMs02340222
Type: Neutral
Formula: C18H14O2
SMILES:   O(CC#Cc1ccccc1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C18H14O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,15H2/b14-13+

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Potential Energy
Epot(MMFF94)=48.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.308 g/mol  logS: -4.96857  SlogP: 3.29471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00174313  Sterimol/B1: 2.37261  Sterimol/B2: 2.37648  Sterimol/B3: 3.05715
  Sterimol/B4: 6.03507  Sterimol/L: 19.1727 
 
 Surface and Volume Properties
  Accessible surface: 569.084  Positive charged surface: 285.408  Negative charged surface: 283.676  Volume: 274.5
  Hydrophobic surface: 491.793  Hydrophilic surface: 77.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.