MMsINC Database Search


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MMsINC code: MMs01044942

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1c2c(cccc2)C(O)=C(NC(=O)c2cc(OC)ccc2)C1=O

InChI:

InChI=1/C17H13NO5/c1-22-11-6-4-5-10(9-11)16(20)18-14-15(19)12-7-2-3-8-13(12)23-17(14)21/h2-9,19H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.665 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -4.50148	SlogP: 2.2708	Reactive groups: 0

Topological Properties
Globularity: 0.0323458	Sterimol/B1: 2.12943	Sterimol/B2: 2.99847	Sterimol/B3: 4.00363
Sterimol/B4: 4.63672	Sterimol/L: 17.9692

Surface and Volume Properties
Accessible surface: 531.178	Positive charged surface: 312.388	Negative charged surface: 218.79	Volume: 279
Hydrophobic surface: 402.157	Hydrophilic surface: 129.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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.