MMsINC Database Search


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MMsINC code: MMs00125103

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1CCCC1C(=O)Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C13H15NO4/c1-8-4-5-9(13(16)17)7-10(8)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6205 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.41186	SlogP: 1.81072	Reactive groups: 0

Topological Properties
Globularity: 0.0343247	Sterimol/B1: 2.1728	Sterimol/B2: 3.00375	Sterimol/B3: 3.24594
Sterimol/B4: 7.90092	Sterimol/L: 13.7907

Surface and Volume Properties
Accessible surface: 469.2	Positive charged surface: 305.758	Negative charged surface: 163.442	Volume: 233.375
Hydrophobic surface: 325.773	Hydrophilic surface: 143.427

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

MMs00125104
ASINEX-ZINC00367883