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NANOSIN-ZINC02024968

 MMsINC code: MMs02201492
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8103 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: 0.0629156  Sterimol/B1: 2.13555  Sterimol/B2: 4.22907  Sterimol/B3: 4.88035
  Sterimol/B4: 6.70182  Sterimol/L: 16.7914 
 
 Surface and Volume Properties
  Accessible surface: 602.619  Positive charged surface: 404.549  Negative charged surface: 198.07  Volume: 333.875
  Hydrophobic surface: 332.918  Hydrophilic surface: 269.701
 
 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


MMs02201493
NANOSIN-ZINC02024968