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NCID-ZINC00001880

 MMsINC code: MMs02212767
Type: Neutral
Formula: C17H19NO4
SMILES:   O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(O)CCC2=O)C
InChI:   InChI=1/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -1.80001  SlogP: 0.74517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297238  Sterimol/B1: 2.06683  Sterimol/B2: 3.47928  Sterimol/B3: 4.80004
  Sterimol/B4: 8.47149  Sterimol/L: 10.907 
 
 Surface and Volume Properties
  Accessible surface: 464.351  Positive charged surface: 331.989  Negative charged surface: 132.361  Volume: 267.25
  Hydrophobic surface: 324.495  Hydrophilic surface: 139.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02212768
NCID-ZINC00001880