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CHEMBLOCK-ZINC03623791

 MMsINC code: MMs00538619
Type: Neutral
Formula: C20H23NO4
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C)CC(O)=O
InChI:   InChI=1/C20H23NO4/c1-3-12-25-17-10-8-15(9-11-17)18(13-19(22)23)21-20(24)16-6-4-14(2)5-7-16/h4-11,18H,3,12-13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -4.22995  SlogP: 3.82512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046315  Sterimol/B1: 2.29185  Sterimol/B2: 3.02043  Sterimol/B3: 4.20687
  Sterimol/B4: 10.118  Sterimol/L: 18.2207 
 
 Surface and Volume Properties
  Accessible surface: 639.437  Positive charged surface: 396.376  Negative charged surface: 243.06  Volume: 339.375
  Hydrophobic surface: 492.774  Hydrophilic surface: 146.663
 
 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


MMs00538620
CHEMBLOCK-ZINC03623791