MMsINC Database Search


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MMsINC code: MMs02474985

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1O)\C=C/C(=O)NCCc1c2cc(O)ccc2[nH]c1

InChI:

InChI=1/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7704 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.48258	SlogP: 2.95977	Reactive groups: 0

Topological Properties
Globularity: 0.0964104	Sterimol/B1: 2.60316	Sterimol/B2: 4.66454	Sterimol/B3: 5.13822
Sterimol/B4: 5.66133	Sterimol/L: 17.3837

Surface and Volume Properties
Accessible surface: 633.234	Positive charged surface: 430.635	Negative charged surface: 198.019	Volume: 335.5
Hydrophobic surface: 447.247	Hydrophilic surface: 185.987

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: no related molecules available.