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PUBCHEM-ZINC02556744

 MMsINC code: MMs02900519
Type: Neutral
Formula: C11H14O3
SMILES:   Oc1ccc(cc1)C(C(C)C)C(O)=O
InChI:   InChI=1/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.28601  SlogP: 2.2164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173645  Sterimol/B1: 3.38244  Sterimol/B2: 3.68312  Sterimol/B3: 3.91283
  Sterimol/B4: 4.74088  Sterimol/L: 11.6685 
 
 Surface and Volume Properties
  Accessible surface: 395.316  Positive charged surface: 254.029  Negative charged surface: 141.286  Volume: 191.625
  Hydrophobic surface: 230.809  Hydrophilic surface: 164.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02900520
PUBCHEM-ZINC02556744