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MMsINC code: MMs03068201

Type: Ionized
Formula: C₂₁H₂₂NO₃-

SMILES:

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

InChI:

InChI=1/C21H23NO3/c1-4-13(2)14-8-9-19-17(11-14)18(12-20(23)24)21(22-19)15-6-5-7-16(10-15)25-3/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6219 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -6.43124	SlogP: 3.64937	Reactive groups: 0

Topological Properties
Globularity: 0.0423594	Sterimol/B1: 2.44859	Sterimol/B2: 4.41532	Sterimol/B3: 4.9891
Sterimol/B4: 4.99528	Sterimol/L: 18.2422

Surface and Volume Properties
Accessible surface: 612.837	Positive charged surface: 385.226	Negative charged surface: 222.471	Volume: 340.875
Hydrophobic surface: 470.712	Hydrophilic surface: 142.125

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03068200
PUBCHEM-ZINC03746074