MMsINC Database Search


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MMsINC code: MMs00835538

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(CC(O)CN1C(=O)c2c(cccc2)C1=O)c1ccccc1C

InChI:

InChI=1/C18H17NO4/c1-12-6-2-5-9-16(12)23-11-13(20)10-19-17(21)14-7-3-4-8-15(14)18(19)22/h2-9,13,20H,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4463 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.73738	SlogP: 2.03092	Reactive groups: 0

Topological Properties
Globularity: 0.0580723	Sterimol/B1: 2.05339	Sterimol/B2: 3.75858	Sterimol/B3: 4.20283
Sterimol/B4: 6.5748	Sterimol/L: 17.9683

Surface and Volume Properties
Accessible surface: 561.668	Positive charged surface: 329.459	Negative charged surface: 232.21	Volume: 293.625
Hydrophobic surface: 455.976	Hydrophilic surface: 105.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.