MMsINC Database Search


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MMsINC code: MMs00842291

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

O1C=C(C(=O)c2c1cc(O)cc2)c1cc2OCCOc2cc1

InChI:

InChI=1/C17H12O5/c18-11-2-3-12-15(8-11)22-9-13(17(12)19)10-1-4-14-16(7-10)21-6-5-20-14/h1-4,7-9,18H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3308 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -4.14693	SlogP: 2.7796	Reactive groups: 1

Topological Properties
Globularity: 0.0290261	Sterimol/B1: 2.14542	Sterimol/B2: 2.6785	Sterimol/B3: 3.85636
Sterimol/B4: 5.04336	Sterimol/L: 16.9803

Surface and Volume Properties
Accessible surface: 510.615	Positive charged surface: 314.012	Negative charged surface: 196.603	Volume: 262.375
Hydrophobic surface: 406.636	Hydrophilic surface: 103.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.