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CHEMBLOCK-ZINC04615005

 MMsINC code: MMs00561890
Type: Neutral
Formula: C19H18O2
SMILES:   Oc1c2c(C3CCC2C=C3)c(O)cc1-c1ccc(cc1)C
InChI:   InChI=1/C19H18O2/c1-11-2-4-12(5-3-11)15-10-16(20)17-13-6-8-14(9-7-13)18(17)19(15)21/h2-6,8,10,13-14,20-21H,7,9H2,1H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.351 g/mol  logS: -5.2144  SlogP: 4.60402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726619  Sterimol/B1: 3.68239  Sterimol/B2: 3.69046  Sterimol/B3: 3.80509
  Sterimol/B4: 5.21447  Sterimol/L: 14.9625 
 
 Surface and Volume Properties
  Accessible surface: 513.473  Positive charged surface: 330.943  Negative charged surface: 178.051  Volume: 278.125
  Hydrophobic surface: 409.649  Hydrophilic surface: 103.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.