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MDPI-ZINC03845474

 MMsINC code: MMs02178803
Type: Neutral
Formula: C13H22O2
SMILES:   O=C1C2(CCC(C2(C)C)C1COCC)C
InChI:   InChI=1/C13H22O2/c1-5-15-8-9-10-6-7-13(4,11(9)14)12(10,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.317 g/mol  logS: -2.42968  SlogP: 2.6643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217129  Sterimol/B1: 3.67077  Sterimol/B2: 3.91744  Sterimol/B3: 4.271
  Sterimol/B4: 4.67658  Sterimol/L: 12.61 
 
 Surface and Volume Properties
  Accessible surface: 433.102  Positive charged surface: 311.529  Negative charged surface: 121.574  Volume: 227.625
  Hydrophobic surface: 328.531  Hydrophilic surface: 104.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.