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NCID-ZINC04578544

 MMsINC code: MMs02391624
Type: Neutral
Formula: C8H16O
SMILES:   OC(\C=C/C)CCCC
InChI:   InChI=1/C8H16O/c1-3-5-7-8(9)6-4-2/h4,6,8-9H,3,5,7H2,1-2H3/b6-4-/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.77405  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101056  Sterimol/B1: 2.75099  Sterimol/B2: 3.12844  Sterimol/B3: 3.21301
  Sterimol/B4: 4.14016  Sterimol/L: 11.8329 
 
 Surface and Volume Properties
  Accessible surface: 358.994  Positive charged surface: 255.16  Negative charged surface: 103.834  Volume: 155.375
  Hydrophobic surface: 267.472  Hydrophilic surface: 91.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.