MMsINC Database Search


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MMsINC code: MMs00341193

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1CCCC1C(=O)Nc1cccc(C(O)=O)c1C

InChI:

InChI=1/C13H15NO4/c1-8-9(13(16)17)4-2-5-10(8)14-12(15)11-6-3-7-18-11/h2,4-5,11H,3,6-7H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9717 kcal/mol

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

Topological Properties
Globularity: 0.0417837	Sterimol/B1: 1.969	Sterimol/B2: 3.07165	Sterimol/B3: 3.09101
Sterimol/B4: 6.83308	Sterimol/L: 14.947

Surface and Volume Properties
Accessible surface: 456.83	Positive charged surface: 307.038	Negative charged surface: 149.792	Volume: 231.5
Hydrophobic surface: 328.575	Hydrophilic surface: 128.255

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

MMs00341194
ASINEX-ZINC04487582