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NCID-ZINC01696995

 MMsINC code: MMs02327675
Type: Neutral
Formula: C11H16O3
SMILES:   O1C(OC(CC1(C)C)C)c1occc1
InChI:   InChI=1/C11H16O3/c1-8-7-11(2,3)14-10(13-8)9-5-4-6-12-9/h4-6,8,10H,7H2,1-3H3/t8-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.246 g/mol  logS: -2.60826  SlogP: 2.9777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250598  Sterimol/B1: 2.4722  Sterimol/B2: 3.23994  Sterimol/B3: 4.32448
  Sterimol/B4: 7.12306  Sterimol/L: 10.5113 
 
 Surface and Volume Properties
  Accessible surface: 383.297  Positive charged surface: 250.004  Negative charged surface: 133.293  Volume: 194.75
  Hydrophobic surface: 304.199  Hydrophilic surface: 79.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.