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NCID-ZINC04934310

 MMsINC code: MMs02417099
Type: Neutral
Formula: C24H22O
SMILES:   O=C/1/C(/C2C(C3CC2CC3)\C\1=C/c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C24H22O/c25-24-20(13-16-7-3-1-4-8-16)22-18-11-12-19(15-18)23(22)21(24)14-17-9-5-2-6-10-17/h1-10,13-14,18-19,22-23H,11-12,15H2/b20-13-,21-14+/t18-,19+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.439 g/mol  logS: -6.77321  SlogP: 5.3986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0938607  Sterimol/B1: 3.16335  Sterimol/B2: 3.80753  Sterimol/B3: 4.32759
  Sterimol/B4: 6.22403  Sterimol/L: 16.6261 
 
 Surface and Volume Properties
  Accessible surface: 571.257  Positive charged surface: 341.434  Negative charged surface: 229.823  Volume: 337.75
  Hydrophobic surface: 548.187  Hydrophilic surface: 23.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.