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AURORAFEINCHEMIE-ZINC01635002

 MMsINC code: MMs00448675
Type: Neutral
Formula: C19H12O2
SMILES:   OC=1c2c3c(cccc3ccc2)C(=O)C=1c1ccccc1
InChI:   InChI=1/C19H12O2/c20-18-14-10-4-8-12-9-5-11-15(16(12)14)19(21)17(18)13-6-2-1-3-7-13/h1-11,20H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.303 g/mol  logS: -5.64746  SlogP: 4.4624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518163  Sterimol/B1: 3.28285  Sterimol/B2: 3.28993  Sterimol/B3: 4.73123
  Sterimol/B4: 4.9307  Sterimol/L: 14.3639 
 
 Surface and Volume Properties
  Accessible surface: 484.641  Positive charged surface: 253.145  Negative charged surface: 220.693  Volume: 262.875
  Hydrophobic surface: 421.675  Hydrophilic surface: 62.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00448676
AURORAFEINCHEMIE-ZINC01635002