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PUBCHEM-ZINC05966652

 MMsINC code: MMs03466436
Type: Ionized
Formula: C18H26NO2+
SMILES:   O(C)c1cc2c(cc1)C(O)C1[NH+](CCC23C1CCCC3)C
InChI:   InChI=1/C18H25NO2/c1-19-10-9-18-8-4-3-5-14(18)16(19)17(20)13-7-6-12(21-2)11-15(13)18/h6-7,11,14,16-17,20H,3-5,8-10H2,1-2H3/p+1/t14-,16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.411 g/mol  logS: -3.33598  SlogP: 1.5527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299149  Sterimol/B1: 2.20566  Sterimol/B2: 3.96915  Sterimol/B3: 4.81463
  Sterimol/B4: 8.38326  Sterimol/L: 13.1492 
 
 Surface and Volume Properties
  Accessible surface: 498.198  Positive charged surface: 417.315  Negative charged surface: 80.8835  Volume: 299.375
  Hydrophobic surface: 419.52  Hydrophilic surface: 78.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03466435
PUBCHEM-ZINC05966652