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NANOSIN-ZINC02024967

 MMsINC code: MMs02201491
Type: Ionized
Formula: C16H29N2O5-
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)/p-1/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=34.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.417 g/mol  logS: -3.54059  SlogP: 0.8165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968868  Sterimol/B1: 2.31445  Sterimol/B2: 2.98715  Sterimol/B3: 4.29495
  Sterimol/B4: 9.62746  Sterimol/L: 15.4383 
 
 Surface and Volume Properties
  Accessible surface: 612.835  Positive charged surface: 407.831  Negative charged surface: 205.004  Volume: 335.75
  Hydrophobic surface: 370.573  Hydrophilic surface: 242.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02201490
NANOSIN-ZINC02024967