MMsINC Database Search


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MMsINC code: MMs00487566

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

Oc1cc2c([nH]c(C(OCC)=O)c2C(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H15NO4/c1-2-23-18(22)16-15(17(21)11-6-4-3-5-7-11)13-10-12(20)8-9-14(13)19-16/h3-10,19-20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2836 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.2475	SlogP: 3.2812	Reactive groups: 0

Topological Properties
Globularity: 0.126108	Sterimol/B1: 3.95892	Sterimol/B2: 4.04276	Sterimol/B3: 4.4915
Sterimol/B4: 8.8673	Sterimol/L: 14.8955

Surface and Volume Properties
Accessible surface: 558.968	Positive charged surface: 325.815	Negative charged surface: 229.623	Volume: 293.625
Hydrophobic surface: 404.109	Hydrophilic surface: 154.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.