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MAYBRIDGE-ZINC00146060

 MMsINC code: MMs02140619
Type: Neutral
Formula: C18H27NO3
SMILES:   OC(=O)CC(CC(=O)Nc1ccc(cc1C)C(C)(C)C)(C)C
InChI:   InChI=1/C18H27NO3/c1-12-9-13(17(2,3)4)7-8-14(12)19-15(20)10-18(5,6)11-16(21)22/h7-9H,10-11H2,1-6H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -4.75891  SlogP: 4.12202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509812  Sterimol/B1: 1.969  Sterimol/B2: 3.58969  Sterimol/B3: 3.59016
  Sterimol/B4: 7.35806  Sterimol/L: 17.7476 
 
 Surface and Volume Properties
  Accessible surface: 573.064  Positive charged surface: 379.645  Negative charged surface: 193.419  Volume: 316.625
  Hydrophobic surface: 385.932  Hydrophilic surface: 187.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02140620
MAYBRIDGE-ZINC00146060