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MMsINC code: MMs03067473

Type: Ionized
Formula: C₂₁H₂₂NO₃-

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cccc2C(C)C)c1CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6535 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -5.92978	SlogP: 3.64937	Reactive groups: 0

Topological Properties
Globularity: 0.197953	Sterimol/B1: 2.48309	Sterimol/B2: 2.57348	Sterimol/B3: 6.37197
Sterimol/B4: 9.85055	Sterimol/L: 13.7348

Surface and Volume Properties
Accessible surface: 575.696	Positive charged surface: 338.8	Negative charged surface: 232.38	Volume: 339.375
Hydrophobic surface: 433.844	Hydrophilic surface: 141.852

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:

MMs03067472
PUBCHEM-ZINC03742576