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NCID-ZINC01684741

MMsINC code: MMs02318078

Type: Neutral
Formula: C12H24O2
SMILES:   O(C(CCCCC)C)C(=O)CCCC
InChI:   InChI=1/C12H24O2/c1-4-6-8-9-11(3)14-12(13)10-7-5-2/h11H,4-10H2,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=5.44886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.64013  SlogP: 3.6886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0441906  Sterimol/B1: 2.50925  Sterimol/B2: 2.96902  Sterimol/B3: 3.02516
  Sterimol/B4: 7.49763  Sterimol/L: 15.9074 
 
 Surface and Volume Properties
  Accessible surface: 501.222  Positive charged surface: 385.517  Negative charged surface: 115.706  Volume: 235.875
  Hydrophobic surface: 407.82  Hydrophilic surface: 93.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.