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MMsINC code: MMs00838249

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(O)cc1

InChI:

InChI=1/C20H19NO4/c1-25-18-10-2-14(3-11-18)19-12-6-16(7-13-20(23)24)21(19)15-4-8-17(22)9-5-15/h2-6,8-12,22H,7,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4019 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -3.69529	SlogP: 3.87567	Reactive groups: 0

Topological Properties
Globularity: 0.0771181	Sterimol/B1: 2.59255	Sterimol/B2: 4.61573	Sterimol/B3: 5.68337
Sterimol/B4: 6.17076	Sterimol/L: 16.8935

Surface and Volume Properties
Accessible surface: 580.118	Positive charged surface: 369.278	Negative charged surface: 210.841	Volume: 324.875
Hydrophobic surface: 415.575	Hydrophilic surface: 164.543

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00838250
CHEMDIV-ZINC00199905