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MAYBRIDGE-ZINC04301770

 MMsINC code: MMs02164413
Type: Neutral
Formula: C12H13FO3
SMILES:   Fc1ccc(cc1)/C(/O)=C/C(=O)CCCO
InChI:   InChI=1/C12H13FO3/c13-10-5-3-9(4-6-10)12(16)8-11(15)2-1-7-14/h3-6,8,14,16H,1-2,7H2/b12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.231 g/mol  logS: -2.04582  SlogP: 2.0662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0121536  Sterimol/B1: 2.55237  Sterimol/B2: 2.61527  Sterimol/B3: 2.79371
  Sterimol/B4: 5.30279  Sterimol/L: 16.0623 
 
 Surface and Volume Properties
  Accessible surface: 442.139  Positive charged surface: 270.016  Negative charged surface: 172.123  Volume: 210.25
  Hydrophobic surface: 334.043  Hydrophilic surface: 108.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02164415
MAYBRIDGE-ZINC04301770


MMs02164417
MAYBRIDGE-ZINC04301770


MMs02164414
MAYBRIDGE-ZINC04301770


MMs02164416
MAYBRIDGE-ZINC04301770