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CHEMBLOCK-ZINC00034501

 MMsINC code: MMs00486764
Type: Ionized
Formula: C20H26NO4+
SMILES:   O(CC)c1cc2c(cc1OCC)CC[NH2+]C2c1cc(OC)ccc1O
InChI:   InChI=1/C20H25NO4/c1-4-24-18-10-13-8-9-21-20(15(13)12-19(18)25-5-2)16-11-14(23-3)6-7-17(16)22/h6-7,10-12,20-22H,4-5,8-9H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.431 g/mol  logS: -3.49637  SlogP: 2.50257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985095  Sterimol/B1: 3.66045  Sterimol/B2: 4.40141  Sterimol/B3: 5.85223
  Sterimol/B4: 7.36778  Sterimol/L: 16.8337 
 
 Surface and Volume Properties
  Accessible surface: 633.485  Positive charged surface: 503.183  Negative charged surface: 130.303  Volume: 345.75
  Hydrophobic surface: 513.167  Hydrophilic surface: 120.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00486763
CHEMBLOCK-ZINC00034501