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PUBCHEM-ZINC06480846

 MMsINC code: MMs03757254
Type: Neutral
Formula: C21H22ClNO5
SMILES:   Clc1ccccc1C1Oc2c(C(=O)C1)c(O)cc(O)c2C1CCN(CC1O)C
InChI:   InChI=1/C21H22ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8,12,17-18,24-25,27H,6-7,9-10H2,1H3/t12-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.862 g/mol  logS: -3.50477  SlogP: 3.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112929  Sterimol/B1: 3.25266  Sterimol/B2: 3.78057  Sterimol/B3: 4.15307
  Sterimol/B4: 9.49708  Sterimol/L: 14.2737 
 
 Surface and Volume Properties
  Accessible surface: 617.209  Positive charged surface: 414.653  Negative charged surface: 202.556  Volume: 361.125
  Hydrophobic surface: 477.86  Hydrophilic surface: 139.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs03757255
PUBCHEM-ZINC06480846