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PUBCHEM-ZINC00482421

 MMsINC code: MMs02690633
Type: Neutral
Formula: C18H19NO4
SMILES:   O(c1cc(C)c(cc1)C)c1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C18H19NO4/c1-12-3-6-16(11-13(12)2)23-15-7-4-14(5-8-15)19-17(20)9-10-18(21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -4.0772  SlogP: 3.89904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381166  Sterimol/B1: 2.50313  Sterimol/B2: 2.7641  Sterimol/B3: 3.94081
  Sterimol/B4: 6.26871  Sterimol/L: 19.7014 
 
 Surface and Volume Properties
  Accessible surface: 586.3  Positive charged surface: 361.859  Negative charged surface: 224.442  Volume: 301.875
  Hydrophobic surface: 444.138  Hydrophilic surface: 142.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02690634
PUBCHEM-ZINC00482421