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MMsINC code: MMs00538493

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CCC)c1ccc(cc1)C(NC(=O)c1ccccc1)CC(O)=O

InChI:

InChI=1/C19H21NO4/c1-2-12-24-16-10-8-14(9-11-16)17(13-18(21)22)20-19(23)15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,20,23)(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2222 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.75603	SlogP: 3.5167	Reactive groups: 0

Topological Properties
Globularity: 0.0527287	Sterimol/B1: 3.11982	Sterimol/B2: 3.19951	Sterimol/B3: 4.07003
Sterimol/B4: 9.06025	Sterimol/L: 18.0395

Surface and Volume Properties
Accessible surface: 610.174	Positive charged surface: 370.509	Negative charged surface: 239.665	Volume: 321
Hydrophobic surface: 464.9	Hydrophilic surface: 145.274

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00538494
CHEMBLOCK-ZINC03623515