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NCID-ZINC01602625

 MMsINC code: MMs02255440
Type: Neutral
Formula: C19H20O4
SMILES:   Oc1ccc(cc1)C(C(CC)c1cc(ccc1)C(O)=O)C(=O)C
InChI:   InChI=1/C19H20O4/c1-3-17(14-5-4-6-15(11-14)19(22)23)18(12(2)20)13-7-9-16(21)10-8-13/h4-11,17-18,21H,3H2,1-2H3,(H,22,23)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.365 g/mol  logS: -4.10044  SlogP: 3.9568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164408  Sterimol/B1: 2.33392  Sterimol/B2: 4.17475  Sterimol/B3: 4.5796
  Sterimol/B4: 8.21276  Sterimol/L: 16.1121 
 
 Surface and Volume Properties
  Accessible surface: 543.907  Positive charged surface: 324.199  Negative charged surface: 219.708  Volume: 306.375
  Hydrophobic surface: 346.616  Hydrophilic surface: 197.291
 
 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


MMs02255441
NCID-ZINC01602625