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NCID-ZINC04896864

 MMsINC code: MMs02413903
Type: Neutral
Formula: C23H30N2O5
SMILES:   O(C)C1C(C2C(CC1O)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O
InChI:   InChI=1/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-20,22,24,26H,6-8,10-11H2,1-3H3/t12-,16-,18-,19+,20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -2.89203  SlogP: 2.37607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822905  Sterimol/B1: 3.63945  Sterimol/B2: 3.89548  Sterimol/B3: 4.7138
  Sterimol/B4: 7.12865  Sterimol/L: 19.0969 
 
 Surface and Volume Properties
  Accessible surface: 671.121  Positive charged surface: 560.477  Negative charged surface: 104.673  Volume: 393.5
  Hydrophobic surface: 595.477  Hydrophilic surface: 75.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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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Ions/Tautomers related molecules


MMs02413904
NCID-ZINC04896864