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NCID-ZINC05706604

 MMsINC code: MMs02487321
Type: Neutral
Formula: C20H30N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(CCCC)C(O)=O
InChI:   InChI=1/C20H30N2O5/c1-3-5-12-16(18(23)21-17(19(24)25)13-6-4-2)22-20(26)27-14-15-10-8-7-9-11-15/h7-11,16-17H,3-6,12-14H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.469 g/mol  logS: -4.89508  SlogP: 3.4976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601921  Sterimol/B1: 2.49348  Sterimol/B2: 2.64105  Sterimol/B3: 5.15183
  Sterimol/B4: 11.0147  Sterimol/L: 19.3863 
 
 Surface and Volume Properties
  Accessible surface: 719.922  Positive charged surface: 485.103  Negative charged surface: 234.819  Volume: 379.875
  Hydrophobic surface: 503.072  Hydrophilic surface: 216.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02487322
NCID-ZINC05706604