MMsINC Database Search


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MMsINC code: MMs00647319

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(CC(OCCN1C(=O)c2c(cccc2)C1=O)=O)c1ccc(cc1C)C

InChI:

InChI=1/C20H19NO5/c1-13-7-8-17(14(2)11-13)26-12-18(22)25-10-9-21-19(23)15-5-3-4-6-16(15)20(21)24/h3-8,11H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5929 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.82201	SlogP: 2.52164	Reactive groups: 1

Topological Properties
Globularity: 0.0630884	Sterimol/B1: 3.50775	Sterimol/B2: 3.56027	Sterimol/B3: 4.42885
Sterimol/B4: 7.3532	Sterimol/L: 17.0845

Surface and Volume Properties
Accessible surface: 638.641	Positive charged surface: 388.701	Negative charged surface: 249.94	Volume: 332.375
Hydrophobic surface: 530.993	Hydrophilic surface: 107.648

Pharmacophoric Properties
Hydrogen bond donors: 0	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.