MMsINC Database Search


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MMsINC code: MMs03013623

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1ccccc1NC

InChI:

InChI=1/C19H17NO4/c1-12-7-8-14-13(10-18(21)24-17(14)9-12)11-23-19(22)15-5-3-4-6-16(15)20-2/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1371 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.22704	SlogP: 3.19612	Reactive groups: 0

Topological Properties
Globularity: 0.00628768	Sterimol/B1: 2.47463	Sterimol/B2: 2.63328	Sterimol/B3: 3.98278
Sterimol/B4: 6.95728	Sterimol/L: 17.3254

Surface and Volume Properties
Accessible surface: 578.131	Positive charged surface: 348.319	Negative charged surface: 229.812	Volume: 305.625
Hydrophobic surface: 468.098	Hydrophilic surface: 110.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.