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OTAVA-ZINC05010576

 MMsINC code: MMs02586831
Type: Neutral
Formula: C25H29NO5
SMILES:   O1C(CN(CC1C)Cc1c2OC(C)=C(Oc3cc(cc(c3)C)C)C(=O)c2ccc1O)C
InChI:   InChI=1/C25H29NO5/c1-14-8-15(2)10-19(9-14)31-24-18(5)30-25-20(23(24)28)6-7-22(27)21(25)13-26-11-16(3)29-17(4)12-26/h6-10,16-17,27H,11-13H2,1-5H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -6.00993  SlogP: 4.77024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156991  Sterimol/B1: 2.33033  Sterimol/B2: 4.0063  Sterimol/B3: 7.67712
  Sterimol/B4: 7.87398  Sterimol/L: 17.0658 
 
 Surface and Volume Properties
  Accessible surface: 720.988  Positive charged surface: 473.54  Negative charged surface: 247.448  Volume: 415.125
  Hydrophobic surface: 603.409  Hydrophilic surface: 117.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02586832
OTAVA-ZINC05010576