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CHEMSTAR-ZINC00279946

 MMsINC code: MMs01074371
Type: Ionized
Formula: C17H28NO3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH2+]C1CCCCCC1
InChI:   InChI=1/C17H27NO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)12-18-14-8-6-4-5-7-9-14/h10-11,14,18H,4-9,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -3.23849  SlogP: 2.765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561493  Sterimol/B1: 2.27081  Sterimol/B2: 2.92118  Sterimol/B3: 4.22047
  Sterimol/B4: 9.42086  Sterimol/L: 16.7839 
 
 Surface and Volume Properties
  Accessible surface: 580.113  Positive charged surface: 509.079  Negative charged surface: 71.0334  Volume: 314.75
  Hydrophobic surface: 538.305  Hydrophilic surface: 41.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01074370
CHEMSTAR-ZINC00279946