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NANOSIN-ZINC04258514

 MMsINC code: MMs02205861
Type: Neutral
Formula: C27H28ClN3O5
SMILES:   Clc1cc(C(NCC(OC)=O)c2ccccc2)c(NC(=O)CCNC(OCc2ccccc2)=O)cc1
InChI:   InChI=1/C27H28ClN3O5/c1-35-25(33)17-30-26(20-10-6-3-7-11-20)22-16-21(28)12-13-23(22)31-24(32)14-15-29-27(34)36-18-19-8-4-2-5-9-19/h2-13,16,26,30H,14-15,17-18H2,1H3,(H,29,34)(H,31,32)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.99 g/mol  logS: -6.13704  SlogP: 4.8089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781528  Sterimol/B1: 2.3011  Sterimol/B2: 2.52135  Sterimol/B3: 8.47997
  Sterimol/B4: 10.3761  Sterimol/L: 23.0385 
 
 Surface and Volume Properties
  Accessible surface: 859.32  Positive charged surface: 513.023  Negative charged surface: 346.297  Volume: 477.125
  Hydrophobic surface: 713.485  Hydrophilic surface: 145.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.