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PUBCHEM-ZINC04098221

 MMsINC code: MMs03090866
Type: Neutral
Formula: C18H21NO3
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OC)cc3)=CCC2O
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/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.19463  SlogP: 1.64517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228396  Sterimol/B1: 2.26981  Sterimol/B2: 3.90846  Sterimol/B3: 4.15911
  Sterimol/B4: 7.74062  Sterimol/L: 13.2277 
 
 Surface and Volume Properties
  Accessible surface: 487.741  Positive charged surface: 402.778  Negative charged surface: 84.9623  Volume: 284.75
  Hydrophobic surface: 415.062  Hydrophilic surface: 72.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03090867
PUBCHEM-ZINC04098221