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NCID-ZINC05833202

MMsINC code: MMs02504069

Type: Ionized
Formula: C25H41N4O11P+2
SMILES:   P(OCC1OC(N2C=CC(=O)NC2=O)CC1)(OCOC(=O)C[NH+]1CCCCC1)(OCOC(=O
)C[NH+]1CCCCC1)=O
InChI:   InChI=1/C25H39N4O11P/c30-21-9-14-29(25(33)26-21)22-8-7-20(40-22)17-37-41(34,38-18-35-23(31)15-27-10-3-1-4-11-27)39-19-36-24(32)16-28-12-5-2-6-13-28/h9,14,20,22H,1-8,10-13,15-19H2,(H,26,30,33)/p+2/t20-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=-20.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 604.594 g/mol  logS: -2.64085  SlogP: -2.2163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0589529  Sterimol/B1: 2.097  Sterimol/B2: 2.39752  Sterimol/B3: 6.72445
  Sterimol/B4: 10.8655  Sterimol/L: 22.4709 
 
 Surface and Volume Properties
  Accessible surface: 949.461  Positive charged surface: 714.306  Negative charged surface: 235.155  Volume: 540
  Hydrophobic surface: 674.467  Hydrophilic surface: 274.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 2
  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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MMs02504068
NCID-ZINC05833202