MMsINC Database Search


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MMsINC code: MMs00123196

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)Nc1cc(O)ccc1)cccc2

InChI:

InChI=1/C18H16N2O4/c1-2-20-14-9-4-3-8-13(14)16(22)15(18(20)24)17(23)19-11-6-5-7-12(21)10-11/h3-10,21-22H,2H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4977 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.75456	SlogP: 2.6665	Reactive groups: 0

Topological Properties
Globularity: 0.0228529	Sterimol/B1: 2.21834	Sterimol/B2: 2.2762	Sterimol/B3: 3.37516
Sterimol/B4: 8.06814	Sterimol/L: 16.0586

Surface and Volume Properties
Accessible surface: 553.012	Positive charged surface: 327.464	Negative charged surface: 225.548	Volume: 295.75
Hydrophobic surface: 387.629	Hydrophilic surface: 165.383

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.