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NCID-ZINC01593028

 MMsINC code: MMs02247351
Type: Neutral
Formula: C10H16O3
SMILES:   OC1(CCCCC1)C\C=C\C(O)=O
InChI:   InChI=1/C10H16O3/c11-9(12)5-4-8-10(13)6-2-1-3-7-10/h4-5,13H,1-3,6-8H2,(H,11,12)/b5-4+

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Potential Energy
Epot(MMFF94)=21.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.24272  SlogP: 1.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126661  Sterimol/B1: 2.5706  Sterimol/B2: 3.16282  Sterimol/B3: 3.9354
  Sterimol/B4: 4.84842  Sterimol/L: 12.5625 
 
 Surface and Volume Properties
  Accessible surface: 391.006  Positive charged surface: 268.897  Negative charged surface: 122.109  Volume: 186.375
  Hydrophobic surface: 253.331  Hydrophilic surface: 137.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02247352
NCID-ZINC01593028