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MMsINC code: MMs03068148

Type: Ionized
Formula: C₂₂H₂₄NO₃-

SMILES:

O(CC)c1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(=O)[O-]

InChI:

InChI=1/C22H25NO3/c1-3-5-7-15-10-11-20-18(12-15)19(14-21(24)25)22(23-20)16-8-6-9-17(13-16)26-4-2/h6,8-13,23H,3-5,7,14H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2665 kcal/mol

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -6.75845	SlogP: 3.86854	Reactive groups: 0

Topological Properties
Globularity: 0.0309692	Sterimol/B1: 2.4248	Sterimol/B2: 4.55826	Sterimol/B3: 5.07338
Sterimol/B4: 5.13134	Sterimol/L: 21.047

Surface and Volume Properties
Accessible surface: 660.454	Positive charged surface: 416.085	Negative charged surface: 239.68	Volume: 359.25
Hydrophobic surface: 514.338	Hydrophilic surface: 146.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs03068147
PUBCHEM-ZINC03746002