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NCID-ZINC04984378

 MMsINC code: MMs02424286
Type: Neutral
Formula: C21H31N3O8
SMILES:   O1C(COC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C21H31N3O8/c1-4-7-15(25)29-12-13-18(31-16(26)8-5-2)19(32-17(27)9-6-3)20(30-13)24-11-10-14(22)23-21(24)28/h10-11,13,18-20H,4-9,12H2,1-3H3,(H2,22,23,28)/t13-,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.492 g/mol  logS: -4.07759  SlogP: 1.7849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660496  Sterimol/B1: 3.73203  Sterimol/B2: 3.75681  Sterimol/B3: 4.47323
  Sterimol/B4: 11.0342  Sterimol/L: 19.9506 
 
 Surface and Volume Properties
  Accessible surface: 778.962  Positive charged surface: 536.33  Negative charged surface: 242.631  Volume: 419.5
  Hydrophobic surface: 478.164  Hydrophilic surface: 300.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.