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ENAMINE-ZINC02665126

 MMsINC code: MMs01284765
Type: Ionized
Formula: C18H32NO4+
SMILES:   O(CC(O)C[NH2+]C(COC)C)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C18H31NO4/c1-13(11-21-5)19-10-14(20)12-23-17-8-7-15(22-6)9-16(17)18(2,3)4/h7-9,13-14,19-20H,10-12H2,1-6H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.457 g/mol  logS: -3.20163  SlogP: 1.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414581  Sterimol/B1: 2.69884  Sterimol/B2: 2.83679  Sterimol/B3: 4.43181
  Sterimol/B4: 7.67702  Sterimol/L: 18.9208 
 
 Surface and Volume Properties
  Accessible surface: 644.961  Positive charged surface: 521.878  Negative charged surface: 123.083  Volume: 351.75
  Hydrophobic surface: 529.602  Hydrophilic surface: 115.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01284764
ENAMINE-ZINC02665126