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NCID-ZINC05810520

 MMsINC code: MMs02500106
Type: Neutral
Formula: C21H20ClNO5
SMILES:   Clc1ccccc1C=1Oc2c(C(=O)C=1)c(O)cc(O)c2C1CCN(CC1O)C
InChI:   InChI=1/C21H20ClNO5/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/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.846 g/mol  logS: -4.51443  SlogP: 3.1474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115401  Sterimol/B1: 3.15287  Sterimol/B2: 3.5926  Sterimol/B3: 4.80017
  Sterimol/B4: 9.4917  Sterimol/L: 14.4024 
 
 Surface and Volume Properties
  Accessible surface: 612.132  Positive charged surface: 396.197  Negative charged surface: 215.935  Volume: 354.25
  Hydrophobic surface: 464.198  Hydrophilic surface: 147.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02500107
NCID-ZINC05810520