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NCID-ZINC05179498

 MMsINC code: MMs02445920
Type: Neutral
Formula: C26H32ClN3O5
SMILES:   ClCC(=O)C(NC(=O)C(NC(=O)CNC(OCc1ccccc1)=O)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C26H32ClN3O5/c1-18(2)13-22(25(33)30-21(23(31)15-27)14-19-9-5-3-6-10-19)29-24(32)16-28-26(34)35-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.011 g/mol  logS: -6.43839  SlogP: 3.24547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376817  Sterimol/B1: 2.00838  Sterimol/B2: 3.77272  Sterimol/B3: 3.93409
  Sterimol/B4: 11.4041  Sterimol/L: 22.1248 
 
 Surface and Volume Properties
  Accessible surface: 811.618  Positive charged surface: 468.357  Negative charged surface: 343.262  Volume: 479.375
  Hydrophobic surface: 559.013  Hydrophilic surface: 252.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.