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AURORAFEINCHEMIE-ZINC03847698

 MMsINC code: MMs00456971
Type: Neutral
Formula: C10H16O2
SMILES:   OC1CC2=C(CC1O)CCCC2
InChI:   InChI=1/C10H16O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h9-12H,1-6H2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.19316  SlogP: 1.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16258  Sterimol/B1: 2.59924  Sterimol/B2: 3.56294  Sterimol/B3: 3.83199
  Sterimol/B4: 4.19167  Sterimol/L: 10.5318 
 
 Surface and Volume Properties
  Accessible surface: 362.374  Positive charged surface: 290.898  Negative charged surface: 71.4766  Volume: 173.25
  Hydrophobic surface: 267.26  Hydrophilic surface: 95.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.