MMsINC Database Search


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MMsINC code: MMs01181812

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

o1c2c(cc1C(=O)N(Cc1cc3OCCOc3cc1)C)cccc2

InChI:

InChI=1/C19H17NO4/c1-20(12-13-6-7-16-17(10-13)23-9-8-22-16)19(21)18-11-14-4-2-3-5-15(14)24-18/h2-7,10-11H,8-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8243 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.04077	SlogP: 3.7426	Reactive groups: 0

Topological Properties
Globularity: 0.102494	Sterimol/B1: 2.67303	Sterimol/B2: 3.321	Sterimol/B3: 5.07242
Sterimol/B4: 5.49386	Sterimol/L: 17.1542

Surface and Volume Properties
Accessible surface: 560.593	Positive charged surface: 385.04	Negative charged surface: 169.615	Volume: 307.5
Hydrophobic surface: 504.888	Hydrophilic surface: 55.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.