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NCID-ZINC01724397

 MMsINC code: MMs02348407
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)=88.9536 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: 0.127479  Sterimol/B1: 2.52422  Sterimol/B2: 2.74918  Sterimol/B3: 5.07162
  Sterimol/B4: 7.83284  Sterimol/L: 17.2348 
 
 Surface and Volume Properties
  Accessible surface: 562.219  Positive charged surface: 402.581  Negative charged surface: 159.638  Volume: 314.5
  Hydrophobic surface: 452.037  Hydrophilic surface: 110.182
 
 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


MMs02348408
NCID-ZINC01724397