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CHEMBLOCK-ZINC04580703

 MMsINC code: MMs00559220
Type: Ionized
Formula: C19H38NO3+
SMILES:   O(C(=O)CCCCCCCCC(O)C[NH+]1CCCCC1)CCC
InChI:   InChI=1/C19H37NO3/c1-2-16-23-19(22)13-9-6-4-3-5-8-12-18(21)17-20-14-10-7-11-15-20/h18,21H,2-17H2,1H3/p+1/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.517 g/mol  logS: -3.50091  SlogP: 2.4901  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0147809  Sterimol/B1: 3.40164  Sterimol/B2: 3.50019  Sterimol/B3: 3.53595
  Sterimol/B4: 3.65462  Sterimol/L: 25.8709 
 
 Surface and Volume Properties
  Accessible surface: 721.366  Positive charged surface: 605.921  Negative charged surface: 115.445  Volume: 370.625
  Hydrophobic surface: 611.108  Hydrophilic surface: 110.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00559219
CHEMBLOCK-ZINC04580703