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NCID-ZINC01724399

 MMsINC code: MMs02348411
Type: Neutral
Formula: C19H22O4
SMILES:   O(C)c1cc(ccc1)C(C(C(O)=O)c1ccc(OC)cc1)CC
InChI:   InChI=1/C19H22O4/c1-4-17(14-6-5-7-16(12-14)23-3)18(19(20)21)13-8-10-15(22-2)11-9-13/h5-12,17-18H,4H2,1-3H3,(H,20,21)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.381 g/mol  logS: -4.25088  SlogP: 4.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230702  Sterimol/B1: 2.47873  Sterimol/B2: 4.62981  Sterimol/B3: 5.64686
  Sterimol/B4: 8.66379  Sterimol/L: 13.3848 
 
 Surface and Volume Properties
  Accessible surface: 562.323  Positive charged surface: 406.384  Negative charged surface: 155.939  Volume: 314.75
  Hydrophobic surface: 443.307  Hydrophilic surface: 119.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02348412
NCID-ZINC01724399