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COMGENEX-ZINC06801700

 MMsINC code: MMs01211076
Type: Neutral
Formula: C22H29ClN2O4
SMILES:   Clc1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCC1OCCC1
InChI:   InChI=1/C22H29ClN2O4/c1-15-7-9-22(10-8-15)25(21(27)16-4-2-5-17(23)12-16)19(14-29-22)20(26)24-13-18-6-3-11-28-18/h2,4-5,12,15,18-19H,3,6-11,13-14H2,1H3,(H,24,26)/t15-,18-,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=328.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.937 g/mol  logS: -5.3607  SlogP: 3.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756027  Sterimol/B1: 3.28738  Sterimol/B2: 4.3469  Sterimol/B3: 5.08865
  Sterimol/B4: 6.20026  Sterimol/L: 17.0255 
 
 Surface and Volume Properties
  Accessible surface: 611.854  Positive charged surface: 438.392  Negative charged surface: 173.462  Volume: 384.375
  Hydrophobic surface: 554.75  Hydrophilic surface: 57.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.