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MMsINC code: MMs02554556

Type: Ionized
Formula: C₂₀H₂₀NO₄-

SMILES:

Oc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C(C)(C)C)\C(=O)[O-]

InChI:

InChI=1/C20H21NO4/c1-20(2,3)15-8-6-14(7-9-15)18(23)21-17(19(24)25)12-13-4-10-16(22)11-5-13/h4-12,22H,1-3H3,(H,21,23)(H,24,25)/p-1/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5579 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -5.7842	SlogP: 2.2105	Reactive groups: 0

Topological Properties
Globularity: 0.033035	Sterimol/B1: 2.24335	Sterimol/B2: 4.00842	Sterimol/B3: 4.47887
Sterimol/B4: 5.62971	Sterimol/L: 19.5266

Surface and Volume Properties
Accessible surface: 603.148	Positive charged surface: 337.058	Negative charged surface: 266.09	Volume: 333.25
Hydrophobic surface: 405.794	Hydrophilic surface: 197.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02554555
OTAVA-ZINC00144799