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PUBCHEM-ZINC00395689

 MMsINC code: MMs02673179
Type: Neutral
Formula: C14H20O2
SMILES:   OC(=O)C(C)c1ccc(cc1)CCC(C)C
InChI:   InChI=1/C14H20O2/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14(15)16/h6-11H,4-5H2,1-3H3,(H,15,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -4.15232  SlogP: 3.46327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939711  Sterimol/B1: 2.65888  Sterimol/B2: 3.59004  Sterimol/B3: 3.79487
  Sterimol/B4: 4.84027  Sterimol/L: 14.5942 
 
 Surface and Volume Properties
  Accessible surface: 480.232  Positive charged surface: 318.003  Negative charged surface: 162.229  Volume: 239.625
  Hydrophobic surface: 333.04  Hydrophilic surface: 147.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02673180
PUBCHEM-ZINC00395689