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NCID-ZINC01714647

 MMsINC code: MMs02340757
Type: Neutral
Formula: C13H16O3
SMILES:   O=C1C(=CC2(C(CCCC2)=C1C)C)C(O)=O
InChI:   InChI=1/C13H16O3/c1-8-10-5-3-4-6-13(10,2)7-9(11(8)14)12(15)16/h7H,3-6H2,1-2H3,(H,15,16)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -3.58936  SlogP: 2.4769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207157  Sterimol/B1: 1.97461  Sterimol/B2: 3.26952  Sterimol/B3: 3.86759
  Sterimol/B4: 7.03876  Sterimol/L: 11.9435 
 
 Surface and Volume Properties
  Accessible surface: 415.31  Positive charged surface: 268.859  Negative charged surface: 146.451  Volume: 215.25
  Hydrophobic surface: 265.245  Hydrophilic surface: 150.065
 
 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


MMs02340758
NCID-ZINC01714647