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PUBCHEM-ZINC04102422

 MMsINC code: MMs03091904
Type: Ionized
Formula: C16H22NO3+
SMILES:   O1c2c3C4(C1CC(O)CC4)CC[NH2+]Cc3ccc2OC
InChI:   InChI=1/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/p+1/t11-,13+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -2.03696  SlogP: 0.9723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154088  Sterimol/B1: 3.11349  Sterimol/B2: 3.43486  Sterimol/B3: 3.82992
  Sterimol/B4: 7.53337  Sterimol/L: 12.1709 
 
 Surface and Volume Properties
  Accessible surface: 479.208  Positive charged surface: 391.107  Negative charged surface: 88.101  Volume: 270.75
  Hydrophobic surface: 366.107  Hydrophilic surface: 113.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03091903
PUBCHEM-ZINC04102422