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NCID-ZINC04769010

 MMsINC code: MMs02401735
Type: Neutral
Formula: C9H14O4
SMILES:   OC(=O)C1C(CCCC1C)C(O)=O
InChI:   InChI=1/C9H14O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=20.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.19322  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322161  Sterimol/B1: 2.37495  Sterimol/B2: 2.62422  Sterimol/B3: 4.04209
  Sterimol/B4: 5.6892  Sterimol/L: 10.1837 
 
 Surface and Volume Properties
  Accessible surface: 357.8  Positive charged surface: 247.63  Negative charged surface: 110.17  Volume: 170.375
  Hydrophobic surface: 192.428  Hydrophilic surface: 165.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02401736
NCID-ZINC04769010