MMsINC Database Search


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MMsINC code: MMs01973063

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(O)=O)c1ccccc1C(C)C

InChI:

InChI=1/C18H19NO4/c1-12(2)15-8-3-4-9-16(15)23-11-17(20)19-14-7-5-6-13(10-14)18(21)22/h3-10,12H,11H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6901 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.592	SlogP: 3.5257	Reactive groups: 0

Topological Properties
Globularity: 0.0441502	Sterimol/B1: 2.42657	Sterimol/B2: 2.51488	Sterimol/B3: 4.69643
Sterimol/B4: 7.4801	Sterimol/L: 16.1894

Surface and Volume Properties
Accessible surface: 585.398	Positive charged surface: 359.151	Negative charged surface: 226.247	Volume: 304
Hydrophobic surface: 401.844	Hydrophilic surface: 183.554

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01973064
IFLAB-ZINC00075228