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ENAMINE-ZINC02733970

 MMsINC code: MMs01287044
Type: Neutral
Formula: C16H25N2O3+
SMILES:   O1C(C[NH+](CC1C)C1CCN(CC1)C(=O)c1occc1)C
InChI:   InChI=1/C16H24N2O3/c1-12-10-18(11-13(2)21-12)14-5-7-17(8-6-14)16(19)15-4-3-9-20-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3/p+1/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.387 g/mol  logS: -2.54837  SlogP: 0.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085453  Sterimol/B1: 2.91906  Sterimol/B2: 3.21558  Sterimol/B3: 4.15573
  Sterimol/B4: 6.15503  Sterimol/L: 16.8541 
 
 Surface and Volume Properties
  Accessible surface: 545.362  Positive charged surface: 391.503  Negative charged surface: 153.859  Volume: 299
  Hydrophobic surface: 445.661  Hydrophilic surface: 99.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01287045
ENAMINE-ZINC02733970