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IFLAB-ZINC04279105

 MMsINC code: MMs02035256
Type: Ionized
Formula: C19H32NO4+
SMILES:   O1C(C[NH+](CC1C)CC(O)COCCOc1ccc(cc1)CC)C
InChI:   InChI=1/C19H31NO4/c1-4-17-5-7-19(8-6-17)23-10-9-22-14-18(21)13-20-11-15(2)24-16(3)12-20/h5-8,15-16,18,21H,4,9-14H2,1-3H3/p+1/t15-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.468 g/mol  logS: -3.1839  SlogP: 0.69737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646195  Sterimol/B1: 3.14313  Sterimol/B2: 4.15214  Sterimol/B3: 5.35667
  Sterimol/B4: 6.45375  Sterimol/L: 20.6898 
 
 Surface and Volume Properties
  Accessible surface: 692.143  Positive charged surface: 537.766  Negative charged surface: 154.377  Volume: 358.625
  Hydrophobic surface: 574.357  Hydrophilic surface: 117.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02035255
IFLAB-ZINC04279105