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IBS-ZINC00541164

 MMsINC code: MMs01750945
Type: Neutral
Formula: C17H24N2O3
SMILES:   OC(=O)C(NC(=O)NC1CCCCC1C)Cc1ccccc1
InChI:   InChI=1/C17H24N2O3/c1-12-7-5-6-10-14(12)18-17(22)19-15(16(20)21)11-13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3,(H,20,21)(H2,18,19,22)/t12-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -3.10245  SlogP: 2.56017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115344  Sterimol/B1: 2.41735  Sterimol/B2: 4.24327  Sterimol/B3: 5.1067
  Sterimol/B4: 7.34933  Sterimol/L: 13.8508 
 
 Surface and Volume Properties
  Accessible surface: 570.345  Positive charged surface: 377.943  Negative charged surface: 192.401  Volume: 306.75
  Hydrophobic surface: 428.406  Hydrophilic surface: 141.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01750946
IBS-ZINC00541164