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NCID-ZINC04097183

 MMsINC code: MMs02382591
Type: Ionized
Formula: C21H24NO5+
SMILES:   O1C2C34C(C([NH+](CC3)C)Cc3c4c1c(OC(=O)C)cc3)C=CC2OC(=O)C
InChI:   InChI=1/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/t14-,15+,17-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.425 g/mol  logS: -2.95642  SlogP: 0.57147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192838  Sterimol/B1: 2.12733  Sterimol/B2: 3.39606  Sterimol/B3: 4.81723
  Sterimol/B4: 7.7749  Sterimol/L: 13.9696 
 
 Surface and Volume Properties
  Accessible surface: 578.839  Positive charged surface: 405.724  Negative charged surface: 173.114  Volume: 348.375
  Hydrophobic surface: 439.53  Hydrophilic surface: 139.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02382590
NCID-ZINC04097183