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NCID-ZINC01757872

 MMsINC code: MMs02365623
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C(CC)CO)CC
InChI:   InChI=1/C7H14O3/c1-3-6(5-8)7(9)10-4-2/h6,8H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.72229  SlogP: 0.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854377  Sterimol/B1: 2.0531  Sterimol/B2: 2.58039  Sterimol/B3: 3.15049
  Sterimol/B4: 6.50325  Sterimol/L: 10.9316 
 
 Surface and Volume Properties
  Accessible surface: 363.041  Positive charged surface: 277.816  Negative charged surface: 85.2246  Volume: 152.75
  Hydrophobic surface: 246.176  Hydrophilic surface: 116.865
 
 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.