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PUBCHEM-ZINC04773256

 MMsINC code: MMs03168940
Type: Ionized
Formula: C11H13O2-
SMILES:   O=C([O-])CCC(C)c1ccccc1
InChI:   InChI=1/C11H14O2/c1-9(7-8-11(12)13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.223 g/mol  logS: -2.58856  SlogP: 1.3202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175995  Sterimol/B1: 2.27747  Sterimol/B2: 2.39288  Sterimol/B3: 4.66432
  Sterimol/B4: 5.7051  Sterimol/L: 13.0436 
 
 Surface and Volume Properties
  Accessible surface: 399.878  Positive charged surface: 226.969  Negative charged surface: 172.909  Volume: 188.125
  Hydrophobic surface: 284.606  Hydrophilic surface: 115.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03168939
PUBCHEM-ZINC04773256