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OTAVA-ZINC01984733

 MMsINC code: MMs02577632
Type: Neutral
Formula: C21H19ClN2O5
SMILES:   Clc1ccc(NC(=O)C(OC(=O)CCCN2C(=O)c3c(cccc3)C2=O)C)cc1
InChI:   InChI=1/C21H19ClN2O5/c1-13(19(26)23-15-10-8-14(22)9-11-15)29-18(25)7-4-12-24-20(27)16-5-2-3-6-17(16)21(24)28/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.845 g/mol  logS: -5.48452  SlogP: 3.2866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0434547  Sterimol/B1: 2.07818  Sterimol/B2: 2.90913  Sterimol/B3: 4.70396
  Sterimol/B4: 6.87525  Sterimol/L: 23.1368 
 
 Surface and Volume Properties
  Accessible surface: 698.376  Positive charged surface: 369.415  Negative charged surface: 328.961  Volume: 369.625
  Hydrophobic surface: 529.84  Hydrophilic surface: 168.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.