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MMsINC code: MMs03067377

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cccc2CC)c1CC(=O)[O-]

InChI:

InChI=1/C20H21NO3/c1-3-13-6-5-7-16-17(12-18(22)23)20(21-19(13)16)14-8-10-15(11-9-14)24-4-2/h5-11,21H,3-4,12H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5868 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.41456	SlogP: 3.08834	Reactive groups: 0

Topological Properties
Globularity: 0.0525277	Sterimol/B1: 2.222	Sterimol/B2: 2.57548	Sterimol/B3: 4.77281
Sterimol/B4: 9.16362	Sterimol/L: 17.1127

Surface and Volume Properties
Accessible surface: 592.243	Positive charged surface: 351.347	Negative charged surface: 236.712	Volume: 323.625
Hydrophobic surface: 456.932	Hydrophilic surface: 135.311

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:

MMs03067376
PUBCHEM-ZINC03742461