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NCID-ZINC05537506

 MMsINC code: MMs02470772
Type: Neutral
Formula: C17H20O3
SMILES:   O(C)C1=C2CC(OC)(CC1(C)C)C#C\C=C/C#CC2O
InChI:   InChI=1/C17H20O3/c1-16(2)12-17(20-4)10-8-6-5-7-9-14(18)13(11-17)15(16)19-3/h5-6,14,18H,11-12H2,1-4H3/b6-5-/t14-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.344 g/mol  logS: -3.16159  SlogP: 2.02962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212505  Sterimol/B1: 2.24588  Sterimol/B2: 3.99023  Sterimol/B3: 5.65455
  Sterimol/B4: 5.91124  Sterimol/L: 12.1619 
 
 Surface and Volume Properties
  Accessible surface: 468.956  Positive charged surface: 302.411  Negative charged surface: 166.545  Volume: 279.75
  Hydrophobic surface: 346.727  Hydrophilic surface: 122.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.