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NCID-ZINC05373343

 MMsINC code: MMs02456724
Type: Ionized
Formula: C25H30NO7+
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)C([NH2+]CCCC
)C)c1O
InChI:   InChI=1/C25H29NO7/c1-4-5-9-26-12(2)25(32)10-14-17(15(27)11-25)23(30)20-19(22(14)29)21(28)13-7-6-8-16(33-3)18(13)24(20)31/h6-8,12,15,26-27,29-30,32H,4-5,9-11H2,1-3H3/p+1/t12-,15+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.515 g/mol  logS: -4.27956  SlogP: 1.43997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037803  Sterimol/B1: 2.26324  Sterimol/B2: 2.44519  Sterimol/B3: 4.66466
  Sterimol/B4: 9.3769  Sterimol/L: 19.1569 
 
 Surface and Volume Properties
  Accessible surface: 722.461  Positive charged surface: 533.396  Negative charged surface: 189.065  Volume: 423.875
  Hydrophobic surface: 508.507  Hydrophilic surface: 213.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02456723
NCID-ZINC05373343