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NCID-ZINC05706456

 MMsINC code: MMs02487135
Type: Neutral
Formula: C18H20O3
SMILES:   OC(CC(C(C(O)=O)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C18H20O3/c1-13(19)12-16(14-8-4-2-5-9-14)17(18(20)21)15-10-6-3-7-11-15/h2-11,13,16-17,19H,12H2,1H3,(H,20,21)/t13-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -3.32068  SlogP: 3.4095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219799  Sterimol/B1: 3.68379  Sterimol/B2: 4.04521  Sterimol/B3: 5.20148
  Sterimol/B4: 6.91347  Sterimol/L: 13.5073 
 
 Surface and Volume Properties
  Accessible surface: 506.713  Positive charged surface: 321.924  Negative charged surface: 184.789  Volume: 288
  Hydrophobic surface: 383.657  Hydrophilic surface: 123.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02487136
NCID-ZINC05706456