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ACROSORGANICS-ZINC00056906

 MMsINC code: MMs00003342
Type: Neutral
Formula: C20H21NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(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)=79.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.81923  SlogP: 3.6343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865492  Sterimol/B1: 2.87245  Sterimol/B2: 5.25124  Sterimol/B3: 5.66672
  Sterimol/B4: 6.11406  Sterimol/L: 16.3776 
 
 Surface and Volume Properties
  Accessible surface: 591.047  Positive charged surface: 355.15  Negative charged surface: 226.213  Volume: 329
  Hydrophobic surface: 436.141  Hydrophilic surface: 154.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00003343
ACROSORGANICS-ZINC00056906