MMsINC Database Search


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MMsINC code: MMs00613247

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C)c1cc(NC(=O)c2cc(OC)ccc2)ccc1OC

InChI:

InChI=1/C16H17NO4/c1-19-13-6-4-5-11(9-13)16(18)17-12-7-8-14(20-2)15(10-12)21-3/h4-10H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.374 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.50601	SlogP: 2.9647	Reactive groups: 0

Topological Properties
Globularity: 0.0189149	Sterimol/B1: 2.36001	Sterimol/B2: 3.28733	Sterimol/B3: 3.3878
Sterimol/B4: 6.17787	Sterimol/L: 17.425

Surface and Volume Properties
Accessible surface: 543.686	Positive charged surface: 396.008	Negative charged surface: 147.678	Volume: 277.125
Hydrophobic surface: 478.642	Hydrophilic surface: 65.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.