MMsINC Database Search


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MMsINC code: MMs01370385

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(c1cc(ccc1)C(OCC(=O)N(C)C)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1587 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.6159	SlogP: 2.7239	Reactive groups: 0

Topological Properties
Globularity: 0.0397411	Sterimol/B1: 3.14713	Sterimol/B2: 3.86665	Sterimol/B3: 4.5368
Sterimol/B4: 5.41069	Sterimol/L: 17.6992

Surface and Volume Properties
Accessible surface: 571.662	Positive charged surface: 374.476	Negative charged surface: 197.186	Volume: 290.125
Hydrophobic surface: 497.835	Hydrophilic surface: 73.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.