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NCID-ZINC01713983

 MMsINC code: MMs02340363
Type: Neutral
Formula: C10H18O4
SMILES:   O(C(=O)C(C(CC)C)C(OC)=O)CC
InChI:   InChI=1/C10H18O4/c1-5-7(3)8(9(11)13-4)10(12)14-6-2/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -2.36344  SlogP: 1.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674525  Sterimol/B1: 2.62083  Sterimol/B2: 3.25836  Sterimol/B3: 3.8981
  Sterimol/B4: 5.73058  Sterimol/L: 13.1998 
 
 Surface and Volume Properties
  Accessible surface: 438.729  Positive charged surface: 333.26  Negative charged surface: 105.469  Volume: 207.25
  Hydrophobic surface: 325.632  Hydrophilic surface: 113.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.