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NCID-ZINC01696892

 MMsINC code: MMs02327585
Type: Neutral
Formula: C13H22O3
SMILES:   O(C(=O)CC(O)\C(=C\CCC)\CC)CC=C
InChI:   InChI=1/C13H22O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h5,8,12,14H,2,4,6-7,9-10H2,1,3H3/b11-8+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=29.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.316 g/mol  logS: -2.56356  SlogP: 2.6031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062056  Sterimol/B1: 2.67673  Sterimol/B2: 3.07295  Sterimol/B3: 4.64517
  Sterimol/B4: 5.32711  Sterimol/L: 17.4436 
 
 Surface and Volume Properties
  Accessible surface: 510.679  Positive charged surface: 341.71  Negative charged surface: 168.969  Volume: 246.625
  Hydrophobic surface: 321.366  Hydrophilic surface: 189.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.