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PUBCHEM-ZINC02037250

MMsINC code: MMs02861797

Type: Ionized
Formula: C22H30NO3+
SMILES:   O(C)c1ccc(cc1)C(C(OC(C[NH+](CC)CC)C)=O)c1ccccc1
InChI:   InChI=1/C22H29NO3/c1-5-23(6-2)16-17(3)26-22(24)21(18-10-8-7-9-11-18)19-12-14-20(25-4)15-13-19/h7-15,17,21H,5-6,16H2,1-4H3/p+1/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.486 g/mol  logS: -4.37605  SlogP: 2.6835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182317  Sterimol/B1: 2.8163  Sterimol/B2: 4.93784  Sterimol/B3: 6.6448
  Sterimol/B4: 7.06846  Sterimol/L: 16.6938 
 
 Surface and Volume Properties
  Accessible surface: 624.979  Positive charged surface: 452.354  Negative charged surface: 172.625  Volume: 386.125
  Hydrophobic surface: 533.882  Hydrophilic surface: 91.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02861796
PUBCHEM-ZINC02037250