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NCID-ZINC01560165

 MMsINC code: MMs02222652
Type: Ionized
Formula: C18H24NO3+
SMILES:   Oc1c2c(C=CC3CCC(=O)CC23CC[NH+](C)C)ccc1O
InChI:   InChI=1/C18H23NO3/c1-19(2)10-9-18-11-14(20)7-6-13(18)5-3-12-4-8-15(21)17(22)16(12)18/h3-5,8,13,21-22H,6-7,9-11H2,1-2H3/p+1/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -1.66435  SlogP: 1.2662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323968  Sterimol/B1: 1.969  Sterimol/B2: 3.7005  Sterimol/B3: 4.62861
  Sterimol/B4: 9.0144  Sterimol/L: 12.4463 
 
 Surface and Volume Properties
  Accessible surface: 513.393  Positive charged surface: 391.503  Negative charged surface: 121.89  Volume: 305.625
  Hydrophobic surface: 353.767  Hydrophilic surface: 159.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02222651
NCID-ZINC01560165