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NCID-ZINC05714343

 MMsINC code: MMs02488662
Type: Neutral
Formula: C20H31N3O6
SMILES:   Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(CCCCN)C(O)=O
InChI:   InChI=1/C20H31N3O6/c1-20(2,3)29-19(28)23-16(12-13-7-9-14(24)10-8-13)17(25)22-15(18(26)27)6-4-5-11-21/h7-10,15-16,24H,4-6,11-12,21H2,1-3H3,(H,22,25)(H,23,28)(H,26,27)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.483 g/mol  logS: -2.75406  SlogP: 1.52637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148562  Sterimol/B1: 2.40958  Sterimol/B2: 4.23146  Sterimol/B3: 7.03426
  Sterimol/B4: 9.00017  Sterimol/L: 16.6499 
 
 Surface and Volume Properties
  Accessible surface: 717.714  Positive charged surface: 492.748  Negative charged surface: 224.966  Volume: 395.875
  Hydrophobic surface: 405.77  Hydrophilic surface: 311.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.