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PUBCHEM-ZINC06453533

 MMsINC code: MMs03741982
Type: Ionized
Formula: C18H24NO4+
SMILES:   O(C)c1c(OC)c2c(cc1O)C13C([NH+](C2)CC1)CC(OC)C=C3
InChI:   InChI=1/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/p+1/t11-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.393 g/mol  logS: -2.25342  SlogP: 1.0593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174357  Sterimol/B1: 2.50349  Sterimol/B2: 2.85884  Sterimol/B3: 5.15448
  Sterimol/B4: 6.83045  Sterimol/L: 14.0779 
 
 Surface and Volume Properties
  Accessible surface: 539.009  Positive charged surface: 458.033  Negative charged surface: 80.9756  Volume: 311
  Hydrophobic surface: 436.248  Hydrophilic surface: 102.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03741981
PUBCHEM-ZINC06453533