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NCID-ZINC02575487

MMsINC code: MMs02380362

Type: Neutral
Formula: C21H24N2O6
SMILES:   O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C21H24N2O6/c1-14(24)18(23-21(28)29-13-16-10-6-3-7-11-16)19(25)22-17(20(26)27)12-15-8-4-2-5-9-15/h2-11,14,17-18,24H,12-13H2,1H3,(H,22,25)(H,23,28)(H,26,27)/t14-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.9524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -3.73028  SlogP: 1.74067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900591  Sterimol/B1: 2.42074  Sterimol/B2: 2.52932  Sterimol/B3: 5.88319
  Sterimol/B4: 9.43051  Sterimol/L: 17.3658 
 
 Surface and Volume Properties
  Accessible surface: 691.553  Positive charged surface: 409.247  Negative charged surface: 282.306  Volume: 379.125
  Hydrophobic surface: 488.59  Hydrophilic surface: 202.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02380363
NCID-ZINC02575487