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PUBCHEM-ZINC03592985

 MMsINC code: MMs03018147
Type: Ionized
Formula: C22H30NO3+
SMILES:   O(Cc1ccccc1)c1c(CC=C)c(ccc1OC)C(O)C[NH2+]C(C)C
InChI:   InChI=1/C22H29NO3/c1-5-9-19-18(20(24)14-23-16(2)3)12-13-21(25-4)22(19)26-15-17-10-7-6-8-11-17/h5-8,10-13,16,20,23-24H,1,9,14-15H2,2-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.486 g/mol  logS: -4.57969  SlogP: 3.36977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135803  Sterimol/B1: 3.11283  Sterimol/B2: 4.28777  Sterimol/B3: 6.04487
  Sterimol/B4: 8.55946  Sterimol/L: 16.7833 
 
 Surface and Volume Properties
  Accessible surface: 672.669  Positive charged surface: 476.801  Negative charged surface: 195.868  Volume: 383
  Hydrophobic surface: 533.831  Hydrophilic surface: 138.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs03018146
PUBCHEM-ZINC03592985