MMsINC Database Search


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MMsINC code: MMs02692052

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O=C1N(C(=O)C2C1C1CC2C=C1)c1cc(ccc1)C(OC(C)C)=O

InChI:

InChI=1/C19H19NO4/c1-10(2)24-19(23)13-4-3-5-14(9-13)20-17(21)15-11-6-7-12(8-11)16(15)18(20)22/h3-7,9-12,15-16H,8H2,1-2H3/t11-,12+,15+,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6633 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.39792	SlogP: 2.5633	Reactive groups: 0

Topological Properties
Globularity: 0.0550439	Sterimol/B1: 2.78132	Sterimol/B2: 3.80019	Sterimol/B3: 5.04516
Sterimol/B4: 5.16882	Sterimol/L: 17.5004

Surface and Volume Properties
Accessible surface: 573.884	Positive charged surface: 347.889	Negative charged surface: 225.995	Volume: 308.125
Hydrophobic surface: 400.353	Hydrophilic surface: 173.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.