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MMsINC code: MMs00747354

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H17NO4/c1-2-10-22-13-7-5-6-12(11-13)16(19)18-15-9-4-3-8-14(15)17(20)21/h3-9,11H,2,10H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7967 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.90363	SlogP: 3.4259	Reactive groups: 0

Topological Properties
Globularity: 0.016635	Sterimol/B1: 2.63669	Sterimol/B2: 3.10519	Sterimol/B3: 4.56345
Sterimol/B4: 5.12617	Sterimol/L: 18.2038

Surface and Volume Properties
Accessible surface: 555.826	Positive charged surface: 339.807	Negative charged surface: 216.019	Volume: 285.5
Hydrophobic surface: 414.476	Hydrophilic surface: 141.35

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

MMs00747355
CHEMBRIDGE-ZINC02991766