MMsINC Database Search


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MMsINC code: MMs01584753

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

Oc1cc2c(cc1C(OCC(=O)NC(=O)c1ccccc1)=O)cccc2

InChI:

InChI=1/C20H15NO5/c22-17-11-15-9-5-4-8-14(15)10-16(17)20(25)26-12-18(23)21-19(24)13-6-2-1-3-7-13/h1-11,22H,12H2,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.435 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -5.61032	SlogP: 2.6588	Reactive groups: 0

Topological Properties
Globularity: 0.00192981	Sterimol/B1: 2.30866	Sterimol/B2: 2.43983	Sterimol/B3: 4.97326
Sterimol/B4: 5.14625	Sterimol/L: 20.4496

Surface and Volume Properties
Accessible surface: 611.785	Positive charged surface: 326.988	Negative charged surface: 273.725	Volume: 318.75
Hydrophobic surface: 459.077	Hydrophilic surface: 152.708

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.