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CHEMBLOCK-ZINC03623691

 MMsINC code: MMs00538561
Type: Neutral
Formula: C21H25NO5
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1ccc(OCC)cc1)CC(O)=O
InChI:   InChI=1/C21H25NO5/c1-3-13-27-18-9-5-15(6-10-18)19(14-20(23)24)22-21(25)16-7-11-17(12-8-16)26-4-2/h5-12,19H,3-4,13-14H2,1-2H3,(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)=68.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.13362  SlogP: 3.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411469  Sterimol/B1: 2.11518  Sterimol/B2: 3.57964  Sterimol/B3: 3.79124
  Sterimol/B4: 10.8216  Sterimol/L: 18.7993 
 
 Surface and Volume Properties
  Accessible surface: 690.179  Positive charged surface: 443.559  Negative charged surface: 246.62  Volume: 362.125
  Hydrophobic surface: 513.809  Hydrophilic surface: 176.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00538562
CHEMBLOCK-ZINC03623691