MMsINC Database Search


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MMsINC code: MMs01430811

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO4/c22-12-14-8-10-16(11-9-14)20(24)25-13-19(23)21-18-7-3-5-15-4-1-2-6-17(15)18/h1-11,22H,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.709 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.41194	SlogP: 3.394	Reactive groups: 0

Topological Properties
Globularity: 0.0118515	Sterimol/B1: 2.17275	Sterimol/B2: 3.52336	Sterimol/B3: 3.61901
Sterimol/B4: 5.90683	Sterimol/L: 20.0974

Surface and Volume Properties
Accessible surface: 606.382	Positive charged surface: 347.005	Negative charged surface: 249.02	Volume: 319.25
Hydrophobic surface: 469.635	Hydrophilic surface: 136.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.