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NCID-ZINC05179272

 MMsINC code: MMs02445683
Type: Neutral
Formula: C28H34N4O8
SMILES:   O1C=2C(=Nc3c1c(ccc3C(OCCN1CCOCC1)=O)C)C(C(OCCN1CCOCC1)=O)=C(
N)C(=O)C=2C
InChI:   InChI=1/C28H34N4O8/c1-17-3-4-19(27(34)38-15-9-31-5-11-36-12-6-31)22-25(17)40-26-18(2)24(33)21(29)20(23(26)30-22)28(35)39-16-10-32-7-13-37-14-8-32/h3-4H,5-16,29H2,1-2H3

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Potential Energy
Epot(MMFF94)=187.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.6 g/mol  logS: -5.02989  SlogP: 0.89382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167179  Sterimol/B1: 2.26863  Sterimol/B2: 3.25302  Sterimol/B3: 6.85753
  Sterimol/B4: 12.8863  Sterimol/L: 18.208 
 
 Surface and Volume Properties
  Accessible surface: 832.682  Positive charged surface: 654.078  Negative charged surface: 178.604  Volume: 507.75
  Hydrophobic surface: 675.641  Hydrophilic surface: 157.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02445684
NCID-ZINC05179272