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NCID-ZINC01600172

 MMsINC code: MMs02253356
Type: Neutral
Formula: C18H22O3
SMILES:   Oc1ccc(cc1)C(O)(C(CC)c1ccc(O)cc1)CC
InChI:   InChI=1/C18H22O3/c1-3-17(13-5-9-15(19)10-6-13)18(21,4-2)14-7-11-16(20)12-8-14/h5-12,17,19-21H,3-4H2,1-2H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -3.50734  SlogP: 4.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287515  Sterimol/B1: 2.6549  Sterimol/B2: 2.83342  Sterimol/B3: 4.68008
  Sterimol/B4: 8.06468  Sterimol/L: 11.6329 
 
 Surface and Volume Properties
  Accessible surface: 510.308  Positive charged surface: 331.568  Negative charged surface: 178.74  Volume: 289.625
  Hydrophobic surface: 348.658  Hydrophilic surface: 161.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.