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NCID-ZINC01578376

 MMsINC code: MMs02236442
Type: Neutral
Formula: C13H18O3
SMILES:   O=C1CC2CC(CC2(CC(O)=O)C1=C)(C)C
InChI:   InChI=1/C13H18O3/c1-8-10(14)4-9-5-12(2,3)7-13(8,9)6-11(15)16/h9H,1,4-7H2,2-3H3,(H,15,16)/t9-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -2.76854  SlogP: 2.4127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.479302  Sterimol/B1: 3.36664  Sterimol/B2: 4.81269  Sterimol/B3: 4.84899
  Sterimol/B4: 5.07618  Sterimol/L: 10.1323 
 
 Surface and Volume Properties
  Accessible surface: 408.597  Positive charged surface: 256.582  Negative charged surface: 152.016  Volume: 222
  Hydrophobic surface: 233.772  Hydrophilic surface: 174.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02236443
NCID-ZINC01578376