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NCID-ZINC00478221

 MMsINC code: MMs02217155
Type: Neutral
Formula: C10H18O3
SMILES:   OC1CCCCCCC1(C(O)=O)C
InChI:   InChI=1/C10H18O3/c1-10(9(12)13)7-5-3-2-4-6-8(10)11/h8,11H,2-7H2,1H3,(H,12,13)/t8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=64.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.6419  SlogP: 1.7924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354427  Sterimol/B1: 2.22558  Sterimol/B2: 3.1692  Sterimol/B3: 4.78048
  Sterimol/B4: 5.3311  Sterimol/L: 10.0952 
 
 Surface and Volume Properties
  Accessible surface: 365.087  Positive charged surface: 258.531  Negative charged surface: 106.555  Volume: 188
  Hydrophobic surface: 237.655  Hydrophilic surface: 127.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02217156
NCID-ZINC00478221