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SIAL-ZINC03080815

 MMsINC code: MMs03914954
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(CC(NCC=C)(C)C)C)C(=O)Cc1ccccc1
InChI:   InChI=1/C17H25NO2/c1-5-11-18-17(3,4)13-14(2)20-16(19)12-15-9-7-6-8-10-15/h5-10,14,18H,1,11-13H2,2-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.27465  SlogP: 3.10507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116817  Sterimol/B1: 2.0489  Sterimol/B2: 3.45332  Sterimol/B3: 3.98101
  Sterimol/B4: 9.37922  Sterimol/L: 14.4695 
 
 Surface and Volume Properties
  Accessible surface: 538.012  Positive charged surface: 351.202  Negative charged surface: 186.81  Volume: 300.125
  Hydrophobic surface: 423.465  Hydrophilic surface: 114.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03914955
SIAL-ZINC03080815