MMsINC Database Search


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MMsINC code: MMs00829328

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C17H17NO4/c1-3-22-17(20)14-9-4-5-10-15(14)18-16(19)12-7-6-8-13(11-12)21-2/h4-11H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5405 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.11419	SlogP: 3.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0270101	Sterimol/B1: 2.45005	Sterimol/B2: 2.57352	Sterimol/B3: 3.58223
Sterimol/B4: 9.18625	Sterimol/L: 16.8597

Surface and Volume Properties
Accessible surface: 561.714	Positive charged surface: 367.759	Negative charged surface: 193.954	Volume: 289.125
Hydrophobic surface: 471.264	Hydrophilic surface: 90.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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.