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PUBCHEM-ZINC05442107

 MMsINC code: MMs03270011
Type: Ionized
Formula: C26H40NO4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CC(OCCC12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3/p+1/t20-,21+,22-,23-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.609 g/mol  logS: -6.93273  SlogP: 3.09027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0231103  Sterimol/B1: 3.72497  Sterimol/B2: 4.16095  Sterimol/B3: 4.24018
  Sterimol/B4: 5.01956  Sterimol/L: 25.4575 
 
 Surface and Volume Properties
  Accessible surface: 804.374  Positive charged surface: 625.488  Negative charged surface: 178.886  Volume: 452.625
  Hydrophobic surface: 674.081  Hydrophilic surface: 130.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03270010
PUBCHEM-ZINC05442107