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PUBCHEM-ZINC00135941

 MMsINC code: MMs02634986
Type: Neutral
Formula: C18H21NO5
SMILES:   O(C(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(O)=O)C(C)C
InChI:   InChI=1/C18H21NO5/c1-11(2)24-18(23)15-6-4-3-5-14(15)16(20)19-13-9-7-12(8-10-13)17(21)22/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,19,20)(H,21,22)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -2.55042  SlogP: 2.8573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124019  Sterimol/B1: 2.55511  Sterimol/B2: 2.6035  Sterimol/B3: 4.95064
  Sterimol/B4: 9.43126  Sterimol/L: 15.492 
 
 Surface and Volume Properties
  Accessible surface: 586.204  Positive charged surface: 380.595  Negative charged surface: 205.609  Volume: 314.25
  Hydrophobic surface: 389.476  Hydrophilic surface: 196.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02634987
PUBCHEM-ZINC00135941