MMsINC Database Search


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MMsINC code: MMs00162899

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

o1c(ccc1C)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C15H15NO4/c1-10-7-8-13(20-10)14(17)16-12(15(18)19)9-11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1337 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -3.42118	SlogP: 2.01369	Reactive groups: 0

Topological Properties
Globularity: 0.137641	Sterimol/B1: 2.32957	Sterimol/B2: 4.59818	Sterimol/B3: 5.18051
Sterimol/B4: 7.11896	Sterimol/L: 12.7698

Surface and Volume Properties
Accessible surface: 516.461	Positive charged surface: 285.687	Negative charged surface: 230.774	Volume: 259.125
Hydrophobic surface: 390.713	Hydrophilic surface: 125.748

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

MMs00162900
ASINEX-ZINC00784166