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NCID-ZINC02044537

 MMsINC code: MMs02379546
Type: Neutral
Formula: C17H14O
SMILES:   O=CC1C2c3c(C(C1)c1c2cccc1)cccc3
InChI:   InChI=1/C17H14O/c18-10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16/h1-8,10-11,16-17H,9H2/t11-,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=77.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.298 g/mol  logS: -3.54745  SlogP: 3.4826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.371639  Sterimol/B1: 2.26717  Sterimol/B2: 3.77015  Sterimol/B3: 4.02642
  Sterimol/B4: 7.58175  Sterimol/L: 11.2298 
 
 Surface and Volume Properties
  Accessible surface: 438.475  Positive charged surface: 254.009  Negative charged surface: 184.466  Volume: 235.5
  Hydrophobic surface: 384.873  Hydrophilic surface: 53.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.