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MMsINC code: MMs00292590

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O=C1N(CCCCCC(O)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H17NO4/c20-15(21)10-2-1-3-11-19-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(19)23/h4-9H,1-3,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6087 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.29568	SlogP: 3.0808	Reactive groups: 0

Topological Properties
Globularity: 0.0511214	Sterimol/B1: 2.43981	Sterimol/B2: 3.50549	Sterimol/B3: 3.9883
Sterimol/B4: 7.23977	Sterimol/L: 17.48

Surface and Volume Properties
Accessible surface: 549.839	Positive charged surface: 328.541	Negative charged surface: 210.227	Volume: 288.75
Hydrophobic surface: 390.264	Hydrophilic surface: 159.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00292591
ASINEX-ZINC03897860