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NCID-ZINC04802399

 MMsINC code: MMs02407500
Type: Neutral
Formula: C10H16O3
SMILES:   O1C2CCCCC12C(C(OC)=O)C
InChI:   InChI=1/C10H16O3/c1-7(9(11)12-2)10-6-4-3-5-8(10)13-10/h7-8H,3-6H2,1-2H3/t7-,8+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=29.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.3298  SlogP: 1.5071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192101  Sterimol/B1: 2.28094  Sterimol/B2: 3.45938  Sterimol/B3: 3.46172
  Sterimol/B4: 6.15792  Sterimol/L: 11.232 
 
 Surface and Volume Properties
  Accessible surface: 384.186  Positive charged surface: 296.351  Negative charged surface: 87.835  Volume: 187.5
  Hydrophobic surface: 328.035  Hydrophilic surface: 56.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.