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PUBCHEM-ZINC02107489

 MMsINC code: MMs02872940
Type: Neutral
Formula: C17H26N2O3
SMILES:   OC(=O)C(NCCCCC)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C17H26N2O3/c1-4-5-6-9-18-15(17(21)22)11-16(20)19-14-8-7-12(2)10-13(14)3/h7-8,10,15,18H,4-6,9,11H2,1-3H3,(H,19,20)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2777 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: 0.0286486  Sterimol/B1: 2.57601  Sterimol/B2: 3.04279  Sterimol/B3: 3.20386
  Sterimol/B4: 9.69408  Sterimol/L: 16.436 
 
 Surface and Volume Properties
  Accessible surface: 616.959  Positive charged surface: 427.088  Negative charged surface: 189.871  Volume: 316.625
  Hydrophobic surface: 472.647  Hydrophilic surface: 144.312
 
 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.