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PUBCHEM-ZINC02016885

 MMsINC code: MMs02852773
Type: Neutral
Formula: C5H12O2
SMILES:   O(C(CO)C)CC
InChI:   InChI=1/C5H12O2/c1-3-7-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.18506  SlogP: 0.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155016  Sterimol/B1: 2.55174  Sterimol/B2: 2.76082  Sterimol/B3: 3.29022
  Sterimol/B4: 4.15676  Sterimol/L: 9.48958 
 
 Surface and Volume Properties
  Accessible surface: 306.717  Positive charged surface: 243.113  Negative charged surface: 63.6047  Volume: 117.25
  Hydrophobic surface: 210.117  Hydrophilic surface: 96.6
 
 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.