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CHEMDIV-ZINC06811737

 MMsINC code: MMs01039515
Type: Neutral
Formula: C23H24N2O4
SMILES:   O(CC)c1ccc(NC(=O)Cn2c(ccc2CCC(O)=O)-c2ccccc2)cc1
InChI:   InChI=1/C23H24N2O4/c1-2-29-20-12-8-18(9-13-20)24-22(26)16-25-19(11-15-23(27)28)10-14-21(25)17-6-4-3-5-7-17/h3-10,12-14H,2,11,15-16H2,1H3,(H,24,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.55702  SlogP: 4.47607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751157  Sterimol/B1: 2.44293  Sterimol/B2: 4.96258  Sterimol/B3: 6.29879
  Sterimol/B4: 8.4071  Sterimol/L: 17.2559 
 
 Surface and Volume Properties
  Accessible surface: 689.866  Positive charged surface: 421.125  Negative charged surface: 268.741  Volume: 384.25
  Hydrophobic surface: 523.878  Hydrophilic surface: 165.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01039516
CHEMDIV-ZINC06811737