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NCID-ZINC04777538

 MMsINC code: MMs02404758
Type: Neutral
Formula: C12H20O2
SMILES:   OC(=O)CC1C2C(CCC1)CCCC2
InChI:   InChI=1/C12H20O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h9-11H,1-8H2,(H,13,14)/t9-,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -4.22841  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118285  Sterimol/B1: 2.57414  Sterimol/B2: 3.26774  Sterimol/B3: 3.53632
  Sterimol/B4: 5.78131  Sterimol/L: 12.2395 
 
 Surface and Volume Properties
  Accessible surface: 400.491  Positive charged surface: 304.965  Negative charged surface: 95.5254  Volume: 206.625
  Hydrophobic surface: 308.299  Hydrophilic surface: 92.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02404759
NCID-ZINC04777538