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PUBCHEM-ZINC05765909

 MMsINC code: MMs03379309
Type: Ionized
Formula: C23H30NO4+
SMILES:   O(C)c1c2c(ccc1OC)C(C1[NH+](C2)CCc2cc(OC)c(OC)cc12)(C)C
InChI:   InChI=1/C23H29NO4/c1-23(2)17-7-8-18(25-3)21(28-6)16(17)13-24-10-9-14-11-19(26-4)20(27-5)12-15(14)22(23)24/h7-8,11-12,22H,9-10,13H2,1-6H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.496 g/mol  logS: -3.97264  SlogP: 3.05637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883031  Sterimol/B1: 2.04205  Sterimol/B2: 4.45363  Sterimol/B3: 6.00446
  Sterimol/B4: 6.0311  Sterimol/L: 18.9004 
 
 Surface and Volume Properties
  Accessible surface: 649.409  Positive charged surface: 551.237  Negative charged surface: 98.1711  Volume: 390.75
  Hydrophobic surface: 590.894  Hydrophilic surface: 58.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03379308
PUBCHEM-ZINC05765909