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NCID-ZINC03875596

 MMsINC code: MMs02381784
Type: Neutral
Formula: C20H26O2
SMILES:   Oc1ccc(cc1)C(C(C(C)c1ccc(O)cc1)CC)CC
InChI:   InChI=1/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3/t14-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -6.2436  SlogP: 5.4213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228101  Sterimol/B1: 2.38227  Sterimol/B2: 4.26602  Sterimol/B3: 4.65858
  Sterimol/B4: 8.92641  Sterimol/L: 14.3988 
 
 Surface and Volume Properties
  Accessible surface: 538.677  Positive charged surface: 350.119  Negative charged surface: 188.557  Volume: 316.125
  Hydrophobic surface: 384.761  Hydrophilic surface: 153.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.