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AURORAFEINCHEMIE-ZINC04073150

 MMsINC code: MMs00466245
Type: Ionized
Formula: C24H34NO4+
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(C[NH+](CC(O)c2ccc(O)cc2)C)C1=O
InChI:   InChI=1/C24H33NO4/c1-15-5-4-10-24(2)12-22-18(11-20(15)24)19(23(28)29-22)13-25(3)14-21(27)16-6-8-17(26)9-7-16/h6-9,18-19,21-22,26-27H,4-5,10-14H2,1-3H3/p+1/t18-,19-,21-,22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.539 g/mol  logS: -3.78196  SlogP: 2.4941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690086  Sterimol/B1: 2.46985  Sterimol/B2: 3.03584  Sterimol/B3: 5.94056
  Sterimol/B4: 6.40753  Sterimol/L: 19.8667 
 
 Surface and Volume Properties
  Accessible surface: 682.117  Positive charged surface: 503.191  Negative charged surface: 178.926  Volume: 407.125
  Hydrophobic surface: 520.831  Hydrophilic surface: 161.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00466244
AURORAFEINCHEMIE-ZINC04073150