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PUBCHEM-ZINC06036807

 MMsINC code: MMs03506732
Type: Neutral
Formula: C19H24O4
SMILES:   O(C)c1cc(ccc1O)CC(C(Cc1cc(O)c(O)cc1)C)C
InChI:   InChI=1/C19H24O4/c1-12(8-14-4-6-16(20)18(22)10-14)13(2)9-15-5-7-17(21)19(11-15)23-3/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -4.90159  SlogP: 3.86934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393086  Sterimol/B1: 2.35453  Sterimol/B2: 4.03017  Sterimol/B3: 4.07459
  Sterimol/B4: 5.47897  Sterimol/L: 17.9164 
 
 Surface and Volume Properties
  Accessible surface: 578.543  Positive charged surface: 395.787  Negative charged surface: 182.756  Volume: 316.75
  Hydrophobic surface: 392.945  Hydrophilic surface: 185.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.