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PUBCHEM-ZINC04764711

 MMsINC code: MMs03168201
Type: Neutral
Formula: C20H30N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C20H30N2O5/c1-5-6-12-16(18(23)22-17(14(2)3)19(24)26-4)21-20(25)27-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,21,25)(H,22,23)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.469 g/mol  logS: -4.47874  SlogP: 3.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835007  Sterimol/B1: 2.46288  Sterimol/B2: 3.94997  Sterimol/B3: 5.1243
  Sterimol/B4: 10.0378  Sterimol/L: 19.7582 
 
 Surface and Volume Properties
  Accessible surface: 696.115  Positive charged surface: 481.114  Negative charged surface: 215.001  Volume: 378.875
  Hydrophobic surface: 526.376  Hydrophilic surface: 169.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.