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NCID-ZINC01688007

 MMsINC code: MMs02320626
Type: Neutral
Formula: C10H20O3
SMILES:   O(C(=O)CCCCCC)CC(O)C
InChI:   InChI=1/C10H20O3/c1-3-4-5-6-7-10(12)13-8-9(2)11/h9,11H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -2.39339  SlogP: 1.8808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0297376  Sterimol/B1: 2.63014  Sterimol/B2: 2.80807  Sterimol/B3: 2.88319
  Sterimol/B4: 3.6823  Sterimol/L: 17.1144 
 
 Surface and Volume Properties
  Accessible surface: 462.539  Positive charged surface: 352.286  Negative charged surface: 110.253  Volume: 205
  Hydrophobic surface: 332.705  Hydrophilic surface: 129.834
 
 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.