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PUBCHEM-ZINC05354020

 MMsINC code: MMs03246349
Type: Neutral
Formula: C14H20O3
SMILES:   O(C)c1ccc(cc1)CC(C(C)(C)C)C(O)=O
InChI:   InChI=1/C14H20O3/c1-14(2,3)12(13(15)16)9-10-5-7-11(17-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,15,16)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.311 g/mol  logS: -3.09548  SlogP: 2.98457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101728  Sterimol/B1: 2.32318  Sterimol/B2: 3.20158  Sterimol/B3: 3.89457
  Sterimol/B4: 5.9982  Sterimol/L: 14.451 
 
 Surface and Volume Properties
  Accessible surface: 461.364  Positive charged surface: 319.499  Negative charged surface: 141.865  Volume: 244.25
  Hydrophobic surface: 340.888  Hydrophilic surface: 120.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03246350
PUBCHEM-ZINC05354020