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NCID-ZINC01591823

 MMsINC code: MMs02246377
Type: Neutral
Formula: C11H22O3
SMILES:   O(C(CCCCCC)C)C(=O)C(O)C
InChI:   InChI=1/C11H22O3/c1-4-5-6-7-8-9(2)14-11(13)10(3)12/h9-10,12H,4-8H2,1-3H3/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=24.9977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -3.04045  SlogP: 2.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632549  Sterimol/B1: 3.01995  Sterimol/B2: 3.39881  Sterimol/B3: 3.41154
  Sterimol/B4: 6.40702  Sterimol/L: 14.6764 
 
 Surface and Volume Properties
  Accessible surface: 482.785  Positive charged surface: 358.908  Negative charged surface: 123.877  Volume: 223.75
  Hydrophobic surface: 340.952  Hydrophilic surface: 141.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.