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NCID-ZINC01868402

 MMsINC code: MMs02375581
Type: Neutral
Formula: C10H18O3
SMILES:   OC(=O)C(C(=O)CCC(CC)C)C
InChI:   InChI=1/C10H18O3/c1-4-7(2)5-6-9(11)8(3)10(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=17.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -2.27143  SlogP: 2.1025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0907471  Sterimol/B1: 3.05876  Sterimol/B2: 3.27711  Sterimol/B3: 3.72645
  Sterimol/B4: 3.81885  Sterimol/L: 14.1263 
 
 Surface and Volume Properties
  Accessible surface: 419.279  Positive charged surface: 285.809  Negative charged surface: 133.47  Volume: 197.125
  Hydrophobic surface: 246.946  Hydrophilic surface: 172.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02375582
NCID-ZINC01868402