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IFLAB-ZINC04280118

 MMsINC code: MMs02035997
Type: Neutral
Formula: C17H26N2O3
SMILES:   OC(=O)C(NCCCCC)CC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C17H26N2O3/c1-4-5-6-9-18-15(17(21)22)11-16(20)19-14-10-12(2)7-8-13(14)3/h7-8,10,15,18H,4-6,9,11H2,1-3H3,(H,19,20)(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -3.42548  SlogP: 2.86504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995542  Sterimol/B1: 2.86846  Sterimol/B2: 3.88275  Sterimol/B3: 4.6492
  Sterimol/B4: 9.19407  Sterimol/L: 16.0732 
 
 Surface and Volume Properties
  Accessible surface: 615.642  Positive charged surface: 429.375  Negative charged surface: 186.268  Volume: 318.25
  Hydrophobic surface: 474.734  Hydrophilic surface: 140.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.