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MDPI-ZINC03851181

 MMsINC code: MMs02183172
Type: Neutral
Formula: C10H18O
SMILES:   OC(C(C)C)C1CCCC=C1
InChI:   InChI=1/C10H18O/c1-8(2)10(11)9-6-4-3-5-7-9/h4,6,8-11H,3,5,7H2,1-2H3/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -1.44225  SlogP: 2.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198519  Sterimol/B1: 2.93912  Sterimol/B2: 3.63088  Sterimol/B3: 3.96515
  Sterimol/B4: 4.2142  Sterimol/L: 11.0721 
 
 Surface and Volume Properties
  Accessible surface: 363.355  Positive charged surface: 266.831  Negative charged surface: 96.5239  Volume: 177.375
  Hydrophobic surface: 273.705  Hydrophilic surface: 89.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.