MMsINC Database Search


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MMsINC code: MMs00920164

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)ccc1OC)C(=O)NCC=C

InChI:

InChI=1/C15H16N2O4/c1-4-7-16-15(18)12-9-14(21-17-12)11-8-10(19-2)5-6-13(11)20-3/h4-6,8-9H,1,7H2,2-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5759 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.32245	SlogP: 2.2746	Reactive groups: 0

Topological Properties
Globularity: 0.0210558	Sterimol/B1: 2.48986	Sterimol/B2: 3.00976	Sterimol/B3: 3.05119
Sterimol/B4: 8.23263	Sterimol/L: 17.8506

Surface and Volume Properties
Accessible surface: 562.546	Positive charged surface: 380.084	Negative charged surface: 182.462	Volume: 272
Hydrophobic surface: 406.021	Hydrophilic surface: 156.525

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.