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CHEMBLOCK-ZINC04689326

 MMsINC code: MMs00569311
Type: Ionized
Formula: C21H28NO4-
SMILES:   O(C1CCCC1)c1ccc(cc1)C(NC(=O)C1CCCCC1)CC(=O)[O-]
InChI:   InChI=1/C21H29NO4/c23-20(24)14-19(22-21(25)16-6-2-1-3-7-16)15-10-12-18(13-11-15)26-17-8-4-5-9-17/h10-13,16-17,19H,1-9,14H2,(H,22,25)(H,23,24)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.458 g/mol  logS: -4.53004  SlogP: 2.9811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684762  Sterimol/B1: 2.6258  Sterimol/B2: 5.22275  Sterimol/B3: 5.56665
  Sterimol/B4: 5.96381  Sterimol/L: 18.4388 
 
 Surface and Volume Properties
  Accessible surface: 657.247  Positive charged surface: 452.787  Negative charged surface: 204.461  Volume: 360.375
  Hydrophobic surface: 535.325  Hydrophilic surface: 121.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00569310
CHEMBLOCK-ZINC04689326