MMsINC Database Search


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MMsINC code: MMs02212769

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

Oc1cc(ccc1O)Cc1nccc2c1cc(O)c(O)c2

InChI:

InChI=1/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7323 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -2.51267	SlogP: 2.64797	Reactive groups: 0

Topological Properties
Globularity: 0.113456	Sterimol/B1: 3.39315	Sterimol/B2: 3.85044	Sterimol/B3: 4.35386
Sterimol/B4: 6.12942	Sterimol/L: 13.516

Surface and Volume Properties
Accessible surface: 490.838	Positive charged surface: 314.071	Negative charged surface: 167.389	Volume: 256
Hydrophobic surface: 289.327	Hydrophilic surface: 201.511

Pharmacophoric Properties
Hydrogen bond donors: 4	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.