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MMsINC code: MMs03068257

Type: Ionized
Formula: C₂₁H₂₂NO₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4967 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -6.43124	SlogP: 3.43337	Reactive groups: 0

Topological Properties
Globularity: 0.0474689	Sterimol/B1: 3.032	Sterimol/B2: 3.23513	Sterimol/B3: 3.9872
Sterimol/B4: 6.81542	Sterimol/L: 17.4652

Surface and Volume Properties
Accessible surface: 595.929	Positive charged surface: 371.316	Negative charged surface: 219.773	Volume: 342.75
Hydrophobic surface: 451.318	Hydrophilic surface: 144.611

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:

MMs03068256
PUBCHEM-ZINC03746158