MMsINC Database Search


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MMsINC code: MMs00430436

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

o1c(ccc1C)CCC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H15NO4/c1-10-6-7-11(20-10)8-9-14(17)16-13-5-3-2-4-12(13)15(18)19/h2-7H,8-9H2,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2507 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -3.33262	SlogP: 2.85749	Reactive groups: 0

Topological Properties
Globularity: 0.0419515	Sterimol/B1: 2.50915	Sterimol/B2: 4.59719	Sterimol/B3: 5.06986
Sterimol/B4: 5.24865	Sterimol/L: 16.4707

Surface and Volume Properties
Accessible surface: 523.017	Positive charged surface: 315.629	Negative charged surface: 207.388	Volume: 256
Hydrophobic surface: 395.015	Hydrophilic surface: 128.002

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00430437
ASINEX-ZINC05001296