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IBS-ZINC04029120

MMsINC code: MMs01875772

Type: Ionized
Formula: C15H22NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(O)C)c2OC
InChI:   InChI=1/C15H21NO4/c1-9(17)6-11-13-10(4-5-16(11)2)7-12-14(15(13)18-3)20-8-19-12/h7,9,11,17H,4-6,8H2,1-3H3/p+1/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.344 g/mol  logS: -1.74773  SlogP: 0.40217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301562  Sterimol/B1: 2.48585  Sterimol/B2: 4.02802  Sterimol/B3: 5.78713
  Sterimol/B4: 6.8534  Sterimol/L: 12.601 
 
 Surface and Volume Properties
  Accessible surface: 486.319  Positive charged surface: 420.206  Negative charged surface: 66.1134  Volume: 274.25
  Hydrophobic surface: 373.963  Hydrophilic surface: 112.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs01875771
IBS-ZINC04029120