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NCID-ZINC01868400

 MMsINC code: MMs02375580
Type: Ionized
Formula: C10H17O3-
SMILES:   O=C(C(C(=O)[O-])C)CCC(CC)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)/p-1/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=5.00702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.243 g/mol  logS: -2.53188  SlogP: 0.7678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660494  Sterimol/B1: 2.60667  Sterimol/B2: 3.02599  Sterimol/B3: 3.53515
  Sterimol/B4: 4.30673  Sterimol/L: 13.5359 
 
 Surface and Volume Properties
  Accessible surface: 413.237  Positive charged surface: 265.088  Negative charged surface: 148.149  Volume: 195.625
  Hydrophobic surface: 254.406  Hydrophilic surface: 158.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02375579
NCID-ZINC01868400