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NCID-ZINC01583868

 MMsINC code: MMs02240651
Type: Neutral
Formula: C17H26O3
SMILES:   O(CC(OC(=O)C(C)C)C)c1ccccc1C(CC)C
InChI:   InChI=1/C17H26O3/c1-6-13(4)15-9-7-8-10-16(15)19-11-14(5)20-17(18)12(2)3/h7-10,12-14H,6,11H2,1-5H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.392 g/mol  logS: -4.28767  SlogP: 4.1666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12926  Sterimol/B1: 2.24034  Sterimol/B2: 3.2613  Sterimol/B3: 4.5268
  Sterimol/B4: 8.7131  Sterimol/L: 14.6033 
 
 Surface and Volume Properties
  Accessible surface: 564.363  Positive charged surface: 379.021  Negative charged surface: 185.343  Volume: 300.375
  Hydrophobic surface: 439.003  Hydrophilic surface: 125.36
 
 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.