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CHEMBLOCK-ZINC04689325

 MMsINC code: MMs00569308
Type: Neutral
Formula: C21H29NO4
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)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.466 g/mol  logS: -4.26959  SlogP: 4.3158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401337  Sterimol/B1: 2.4007  Sterimol/B2: 4.74338  Sterimol/B3: 5.7793
  Sterimol/B4: 5.95971  Sterimol/L: 18.8327 
 
 Surface and Volume Properties
  Accessible surface: 656.864  Positive charged surface: 470.951  Negative charged surface: 185.913  Volume: 359.625
  Hydrophobic surface: 540.88  Hydrophilic surface: 115.984
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00569309
CHEMBLOCK-ZINC04689325