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ACROSORGANICS-ZINC01541051

 MMsINC code: MMs00009108
Type: Neutral
Formula: C21H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -5.6479  SlogP: 4.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820356  Sterimol/B1: 2.14869  Sterimol/B2: 5.26518  Sterimol/B3: 6.20493
  Sterimol/B4: 6.75111  Sterimol/L: 16.8319 
 
 Surface and Volume Properties
  Accessible surface: 633.766  Positive charged surface: 375.107  Negative charged surface: 250.452  Volume: 348.125
  Hydrophobic surface: 464.307  Hydrophilic surface: 169.459
 
 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


MMs00009109
ACROSORGANICS-ZINC01541051