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ENAMINE-ZINC06552545

 MMsINC code: MMs01672363
Type: Ionized
Formula: C17H30NO4+
SMILES:   O(CC(O)C[NH+](CCOC)CCOC)c1cc(ccc1)CC
InChI:   InChI=1/C17H29NO4/c1-4-15-6-5-7-17(12-15)22-14-16(19)13-18(8-10-20-2)9-11-21-3/h5-7,12,16,19H,4,8-11,13-14H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.43 g/mol  logS: -2.38064  SlogP: 0.16637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120604  Sterimol/B1: 3.37563  Sterimol/B2: 3.46159  Sterimol/B3: 5.9023
  Sterimol/B4: 6.32736  Sterimol/L: 16.3077 
 
 Surface and Volume Properties
  Accessible surface: 637.572  Positive charged surface: 533.939  Negative charged surface: 103.634  Volume: 336.25
  Hydrophobic surface: 567.997  Hydrophilic surface: 69.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01672362
ENAMINE-ZINC06552545