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NCID-ZINC01860384

 MMsINC code: MMs02373467
Type: Neutral
Formula: C25H23ClN2O5
SMILES:   ClCC1c2c3c(cccc3)c(O)cc2N(C1)C(=O)c1[nH]c2c(cc(OC)c(OC)c2OC)
c1
InChI:   InChI=1/C25H23ClN2O5/c1-31-20-9-13-8-17(27-22(13)24(33-3)23(20)32-2)25(30)28-12-14(11-26)21-16-7-5-4-6-15(16)19(29)10-18(21)28/h4-10,14,27,29H,11-12H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.921 g/mol  logS: -6.18248  SlogP: 5.0353  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220484  Sterimol/B1: 2.67622  Sterimol/B2: 2.85662  Sterimol/B3: 3.80648
  Sterimol/B4: 8.26591  Sterimol/L: 19.9207 
 
 Surface and Volume Properties
  Accessible surface: 716.716  Positive charged surface: 461.35  Negative charged surface: 237.714  Volume: 420
  Hydrophobic surface: 560.516  Hydrophilic surface: 156.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.