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PUBCHEM-ZINC02127330

 MMsINC code: MMs02874075
Type: Neutral
Formula: C16H16O3
SMILES:   O(C)c1ccc(cc1)-c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C16H16O3/c1-19-15-9-7-14(8-10-15)13-5-2-12(3-6-13)4-11-16(17)18/h2-3,5-10H,4,11H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -3.77443  SlogP: 3.37937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253341  Sterimol/B1: 2.88186  Sterimol/B2: 2.98372  Sterimol/B3: 3.16906
  Sterimol/B4: 4.75253  Sterimol/L: 18.2896 
 
 Surface and Volume Properties
  Accessible surface: 510.974  Positive charged surface: 304.122  Negative charged surface: 195.198  Volume: 258
  Hydrophobic surface: 401.282  Hydrophilic surface: 109.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02874076
PUBCHEM-ZINC02127330