MMsINC Database Search


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MMsINC code: MMs01000902

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O1C(=Nc2c(cc(O)cc2)C1=O)c1cc(OCC)ccc1

InChI:

InChI=1/C16H13NO4/c1-2-20-12-5-3-4-10(8-12)15-17-14-7-6-11(18)9-13(14)16(19)21-15/h3-9,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9386 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.5308	SlogP: 3.0396	Reactive groups: 0

Topological Properties
Globularity: 0.00846446	Sterimol/B1: 2.4328	Sterimol/B2: 2.75751	Sterimol/B3: 3.26292
Sterimol/B4: 6.23818	Sterimol/L: 17.5863

Surface and Volume Properties
Accessible surface: 522.421	Positive charged surface: 313.845	Negative charged surface: 208.576	Volume: 258.25
Hydrophobic surface: 368.782	Hydrophilic surface: 153.639

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.