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NCID-ZINC01856515

 MMsINC code: MMs02372154
Type: Ionized
Formula: C31H34NO3+
SMILES:   O(Cc1ccccc1)c1c(-c2ccccc2)c(ccc1OCc1ccccc1)C(O)C[NH2+]C(C)C
InChI:   InChI=1/C31H33NO3/c1-23(2)32-20-28(33)27-18-19-29(34-21-24-12-6-3-7-13-24)31(30(27)26-16-10-5-11-17-26)35-22-25-14-8-4-9-15-25/h3-19,23,28,32-33H,20-22H2,1-2H3/p+1/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.617 g/mol  logS: -7.61581  SlogP: 6.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073846  Sterimol/B1: 3.66334  Sterimol/B2: 4.05806  Sterimol/B3: 4.15942
  Sterimol/B4: 8.52023  Sterimol/L: 19.5809 
 
 Surface and Volume Properties
  Accessible surface: 800.723  Positive charged surface: 521.815  Negative charged surface: 278.507  Volume: 493.25
  Hydrophobic surface: 695.644  Hydrophilic surface: 105.079
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02372153
NCID-ZINC01856515