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CHEMBRIDGE-ZINC02852722

 MMsINC code: MMs00727133
Type: Ionized
Formula: C18H27N2O5+
SMILES:   O(CC(O)C[NH2+]CCO)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C18H26N2O5/c1-4-24-18(23)17-12(2)20(3)16-6-5-14(9-15(16)17)25-11-13(22)10-19-7-8-21/h5-6,9,13,19,21-22H,4,7-8,10-11H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.423 g/mol  logS: -1.97897  SlogP: 0.31802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218842  Sterimol/B1: 2.28903  Sterimol/B2: 2.51757  Sterimol/B3: 3.89885
  Sterimol/B4: 9.4496  Sterimol/L: 18.9967 
 
 Surface and Volume Properties
  Accessible surface: 664.148  Positive charged surface: 507.794  Negative charged surface: 150.529  Volume: 350.375
  Hydrophobic surface: 494.841  Hydrophilic surface: 169.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00727132
CHEMBRIDGE-ZINC02852722