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NCID-ZINC06006408

 MMsINC code: MMs02516107
Type: Neutral
Formula: C24H42N4O9
SMILES:   O(C(C)(C)C)C(=O)NCCNC(=O)CN(CC(OC)=O)C1CCCCC1N(CC(OC)=O)CC(O
C)=O
InChI:   InChI=1/C24H42N4O9/c1-24(2,3)37-23(33)26-12-11-25-19(29)13-27(14-20(30)34-4)17-9-7-8-10-18(17)28(15-21(31)35-5)16-22(32)36-6/h17-18H,7-16H2,1-6H3,(H,25,29)(H,26,33)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=214.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.619 g/mol  logS: -2.97034  SlogP: 0.0615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885122  Sterimol/B1: 4.00335  Sterimol/B2: 5.9913  Sterimol/B3: 6.04618
  Sterimol/B4: 7.60147  Sterimol/L: 20.4946 
 
 Surface and Volume Properties
  Accessible surface: 847.178  Positive charged surface: 679.034  Negative charged surface: 168.144  Volume: 501.75
  Hydrophobic surface: 650.378  Hydrophilic surface: 196.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02516108
NCID-ZINC06006408