MMsINC Database Search


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MMsINC code: MMs01736805

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

Oc1ccccc1C(=O)NC(=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C16H13NO5/c18-12-4-2-1-3-11(12)16(22)17-15(21)8-6-10-5-7-13(19)14(20)9-10/h1-9,18-20H,(H,17,21,22)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9849 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -3.10619	SlogP: 1.7732	Reactive groups: 0

Topological Properties
Globularity: 0.00237628	Sterimol/B1: 2.18787	Sterimol/B2: 2.3145	Sterimol/B3: 2.56385
Sterimol/B4: 5.95744	Sterimol/L: 17.5937

Surface and Volume Properties
Accessible surface: 537.916	Positive charged surface: 291.995	Negative charged surface: 245.92	Volume: 268.375
Hydrophobic surface: 327.674	Hydrophilic surface: 210.242

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.