MMsINC Database Search


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MMsINC code: MMs01525771

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H15NO4/c1-23-18(21)15-8-6-13(7-9-15)12-24-19(22)17-11-10-14-4-2-3-5-16(14)20-17/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6308 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -4.6577	SlogP: 3.6448	Reactive groups: 0

Topological Properties
Globularity: 0.0374512	Sterimol/B1: 3.004	Sterimol/B2: 3.62161	Sterimol/B3: 4.41712
Sterimol/B4: 7.00766	Sterimol/L: 18.3073

Surface and Volume Properties
Accessible surface: 596.914	Positive charged surface: 358.562	Negative charged surface: 233.449	Volume: 303.5
Hydrophobic surface: 487.336	Hydrophilic surface: 109.578

Pharmacophoric Properties
Hydrogen bond donors: 0	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.