MMsINC Database Search


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MMsINC code: MMs01584465

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1ccc(cc1)CC)=O

InChI:

InChI=1/C17H17NO4/c1-2-12-7-9-13(10-8-12)18-16(20)11-22-17(21)14-5-3-4-6-15(14)19/h3-10,19H,2,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1967 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.39023	SlogP: 2.75007	Reactive groups: 0

Topological Properties
Globularity: 0.0183707	Sterimol/B1: 2.37395	Sterimol/B2: 3.77525	Sterimol/B3: 3.97722
Sterimol/B4: 4.76023	Sterimol/L: 19.1025

Surface and Volume Properties
Accessible surface: 567.318	Positive charged surface: 351.191	Negative charged surface: 216.127	Volume: 287.875
Hydrophobic surface: 423.329	Hydrophilic surface: 143.989

Pharmacophoric Properties
Hydrogen bond donors: 2	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.