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ENAMINE-ZINC00227890

 MMsINC code: MMs01227102
Type: Neutral
Formula: C19H32NO3+
SMILES:   O1C(C[NH+](CC1C)CC(O)COc1cc(ccc1C(C)C)C)C
InChI:   InChI=1/C19H31NO3/c1-13(2)18-7-6-14(3)8-19(18)22-12-17(21)11-20-9-15(4)23-16(5)10-20/h6-8,13,15-17,21H,9-12H2,1-5H3/p+1/t15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.469 g/mol  logS: -3.71695  SlogP: 1.55022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623836  Sterimol/B1: 2.18209  Sterimol/B2: 3.12346  Sterimol/B3: 4.55508
  Sterimol/B4: 8.97915  Sterimol/L: 17.0534 
 
 Surface and Volume Properties
  Accessible surface: 650.013  Positive charged surface: 490.888  Negative charged surface: 159.125  Volume: 350
  Hydrophobic surface: 525.431  Hydrophilic surface: 124.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01227103
ENAMINE-ZINC00227890