MMsINC Database Search


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MMsINC code: MMs00853839

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCC(CC1)(C(=O)Nc1ccc(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C19H19NO4/c21-17(22)14-6-8-16(9-7-14)20-18(23)19(10-12-24-13-11-19)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7893 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.82988	SlogP: 3.0717	Reactive groups: 0

Topological Properties
Globularity: 0.13524	Sterimol/B1: 2.48801	Sterimol/B2: 3.37941	Sterimol/B3: 4.27224
Sterimol/B4: 8.52432	Sterimol/L: 14.6844

Surface and Volume Properties
Accessible surface: 553.763	Positive charged surface: 345.217	Negative charged surface: 208.546	Volume: 309.875
Hydrophobic surface: 426.738	Hydrophilic surface: 127.025

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00853840
CHEMDIV-ZINC00477312