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NCID-ZINC01733964

 MMsINC code: MMs02356348
Type: Neutral
Formula: C12H22O3
SMILES:   OC(C(C(O)=O)C1CCCCC1)(CC)C
InChI:   InChI=1/C12H22O3/c1-3-12(2,15)10(11(13)14)9-7-5-4-6-8-9/h9-10,15H,3-8H2,1-2H3,(H,13,14)/t10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=46.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.79778  SlogP: 2.4285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185094  Sterimol/B1: 3.29431  Sterimol/B2: 3.47896  Sterimol/B3: 3.92654
  Sterimol/B4: 5.25364  Sterimol/L: 12.5668 
 
 Surface and Volume Properties
  Accessible surface: 416.089  Positive charged surface: 307.179  Negative charged surface: 108.91  Volume: 220.625
  Hydrophobic surface: 297.249  Hydrophilic surface: 118.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02356349
NCID-ZINC01733964