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IBS-ZINC04310768

 MMsINC code: MMs01883849
Type: Ionized
Formula: C17H34NO3+
SMILES:   O(C(=O)CCCCCCCCC(O)C[NH+]1CCCCC1)C
InChI:   InChI=1/C17H33NO3/c1-21-17(20)12-8-5-3-2-4-7-11-16(19)15-18-13-9-6-10-14-18/h16,19H,2-15H2,1H3/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=14.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.463 g/mol  logS: -2.97193  SlogP: 1.7099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0196949  Sterimol/B1: 3.36097  Sterimol/B2: 3.49917  Sterimol/B3: 3.6159
  Sterimol/B4: 3.65223  Sterimol/L: 23.4367 
 
 Surface and Volume Properties
  Accessible surface: 656.147  Positive charged surface: 564.036  Negative charged surface: 92.1108  Volume: 334.5
  Hydrophobic surface: 563.31  Hydrophilic surface: 92.837
 
 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:


MMs01883848
IBS-ZINC04310768