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NCID-ZINC01868399

 MMsINC code: MMs02375577
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)=16.1329 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: 0.0574613  Sterimol/B1: 2.64068  Sterimol/B2: 3.24364  Sterimol/B3: 3.39197
  Sterimol/B4: 3.99626  Sterimol/L: 14.1427 
 
 Surface and Volume Properties
  Accessible surface: 419.955  Positive charged surface: 286.511  Negative charged surface: 133.444  Volume: 196
  Hydrophobic surface: 247.087  Hydrophilic surface: 172.868
 
 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


MMs02375578
NCID-ZINC01868399