MMsINC Database Search


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MMsINC code: MMs01362030

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O1CCOc2c1cc(cc2)C(NNC(=O)c1ccc(O)cc1)=C

InChI:

InChI=1/C17H16N2O4/c1-11(13-4-7-15-16(10-13)23-9-8-22-15)18-19-17(21)12-2-5-14(20)6-3-12/h2-7,10,18,20H,1,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.091 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.44563	SlogP: 2.0687	Reactive groups: 1

Topological Properties
Globularity: 0.00537482	Sterimol/B1: 2.20771	Sterimol/B2: 2.79346	Sterimol/B3: 3.02584
Sterimol/B4: 6.08486	Sterimol/L: 19.2899

Surface and Volume Properties
Accessible surface: 562.853	Positive charged surface: 329.397	Negative charged surface: 233.456	Volume: 287.125
Hydrophobic surface: 400.426	Hydrophilic surface: 162.427

Pharmacophoric Properties
Hydrogen bond donors: 3	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.