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NANOSIN-ZINC02024960

 MMsINC code: MMs02201486
Type: Neutral
Formula: C16H30N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C16H30N2O5/c1-9(2)8-11(14(20)21)17-13(19)12(10(3)4)18-15(22)23-16(5,6)7/h9-12H,8H2,1-7H3,(H,17,19)(H,18,22)(H,20,21)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.425 g/mol  logS: -3.28014  SlogP: 2.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540252  Sterimol/B1: 2.07995  Sterimol/B2: 4.80124  Sterimol/B3: 5.12109
  Sterimol/B4: 5.16373  Sterimol/L: 17.8806 
 
 Surface and Volume Properties
  Accessible surface: 607.724  Positive charged surface: 416.601  Negative charged surface: 191.123  Volume: 330.25
  Hydrophobic surface: 344.077  Hydrophilic surface: 263.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02201487
NANOSIN-ZINC02024960