MMsINC Database Search


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MMsINC code: MMs02688844

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccccc1C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C17H17NO4/c1-3-22-17(20)12-8-4-6-10-14(12)18-16(19)13-9-5-7-11-15(13)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)=94.6137 kcal/mol

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

Topological Properties
Globularity: 0.0489619	Sterimol/B1: 2.69689	Sterimol/B2: 2.91925	Sterimol/B3: 3.96138
Sterimol/B4: 8.3506	Sterimol/L: 15.3285

Surface and Volume Properties
Accessible surface: 554.837	Positive charged surface: 372.143	Negative charged surface: 182.693	Volume: 286.25
Hydrophobic surface: 477.729	Hydrophilic surface: 77.108

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.