MMsINC Database Search


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MMsINC code: MMs02180772

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(C)c1ccc2c(cncc2Cc2cc(O)c(O)cc2)c1O

InChI:

InChI=1/C17H15NO4/c1-22-16-5-3-12-11(8-18-9-13(12)17(16)21)6-10-2-4-14(19)15(20)7-10/h2-5,7-9,19-21H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.254 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -2.77208	SlogP: 2.95097	Reactive groups: 0

Topological Properties
Globularity: 0.0954904	Sterimol/B1: 2.43579	Sterimol/B2: 3.45513	Sterimol/B3: 3.83383
Sterimol/B4: 7.89907	Sterimol/L: 13.7259

Surface and Volume Properties
Accessible surface: 515.601	Positive charged surface: 361.466	Negative charged surface: 144.625	Volume: 275.75
Hydrophobic surface: 349.832	Hydrophilic surface: 165.769

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.