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ENAMINE-ZINC06549068

 MMsINC code: MMs01670479
Type: Neutral
Formula: C20H36NO3+
SMILES:   O(CC(O)C[NH2+]CCCOC(C)C)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C20H35NO3/c1-15(2)23-11-7-10-21-13-18(22)14-24-19-9-8-17(12-16(19)3)20(4,5)6/h8-9,12,15,18,21-22H,7,10-11,13-14H2,1-6H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.512 g/mol  logS: -4.15415  SlogP: 2.41072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237095  Sterimol/B1: 2.17885  Sterimol/B2: 2.89174  Sterimol/B3: 4.37617
  Sterimol/B4: 6.86916  Sterimol/L: 22.9856 
 
 Surface and Volume Properties
  Accessible surface: 718.409  Positive charged surface: 551.504  Negative charged surface: 166.905  Volume: 378.125
  Hydrophobic surface: 569.329  Hydrophilic surface: 149.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01670480
ENAMINE-ZINC06549068