MMsINC Database Search


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MMsINC code: MMs01440988

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C17H17NO4/c1-21-15-9-7-13(8-10-15)11-17(20)22-12-16(19)18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0546 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.87489	SlogP: 2.41957	Reactive groups: 1

Topological Properties
Globularity: 0.026618	Sterimol/B1: 2.72287	Sterimol/B2: 3.33757	Sterimol/B3: 3.51042
Sterimol/B4: 5.01547	Sterimol/L: 20.4303

Surface and Volume Properties
Accessible surface: 581.632	Positive charged surface: 380.022	Negative charged surface: 201.61	Volume: 288.875
Hydrophobic surface: 486.661	Hydrophilic surface: 94.971

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.