MMsINC Database Search


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MMsINC code: MMs02554555

Type: Neutral
Formula: C₂₀H₂₁NO₄

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)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.412 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.52375	SlogP: 3.5452	Reactive groups: 0

Topological Properties
Globularity: 0.0299786	Sterimol/B1: 2.41799	Sterimol/B2: 3.56215	Sterimol/B3: 4.47174
Sterimol/B4: 4.76093	Sterimol/L: 19.2872

Surface and Volume Properties
Accessible surface: 609.077	Positive charged surface: 354.989	Negative charged surface: 254.088	Volume: 326.625
Hydrophobic surface: 403.793	Hydrophilic surface: 205.284

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02554556
OTAVA-ZINC00144799