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CHEMDIV-ZINC03900188

 MMsINC code: MMs00918270
Type: Ionized
Formula: C21H22NO5+
SMILES:   O1c2cc(ccc2OC1)C1[NH2+]C(C(C)C(=O)C1C)c1cc2OCOc2cc1
InChI:   InChI=1/C21H21NO5/c1-11-19(13-3-5-15-17(7-13)26-9-24-15)22-20(12(2)21(11)23)14-4-6-16-18(8-14)27-10-25-16/h3-8,11-12,19-20,22H,9-10H2,1-2H3/p+1/t11-,12+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.409 g/mol  logS: -3.42666  SlogP: 2.5357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169178  Sterimol/B1: 2.1873  Sterimol/B2: 4.16345  Sterimol/B3: 4.57518
  Sterimol/B4: 9.55904  Sterimol/L: 14.9687 
 
 Surface and Volume Properties
  Accessible surface: 599.122  Positive charged surface: 389.596  Negative charged surface: 209.525  Volume: 343.375
  Hydrophobic surface: 417.635  Hydrophilic surface: 181.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00918269
CHEMDIV-ZINC03900188