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NCID-ZINC01707875

 MMsINC code: MMs02335946
Type: Neutral
Formula: C18H21NO3
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OC)cc3)CCC2=O
InChI:   InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.49121  SlogP: 1.93327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160803  Sterimol/B1: 2.10329  Sterimol/B2: 3.40877  Sterimol/B3: 4.21438
  Sterimol/B4: 8.43456  Sterimol/L: 12.745 
 
 Surface and Volume Properties
  Accessible surface: 482.121  Positive charged surface: 372.818  Negative charged surface: 109.303  Volume: 280
  Hydrophobic surface: 414.077  Hydrophilic surface: 68.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02335947
NCID-ZINC01707875