MMsINC Database Search


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MMsINC code: MMs03096252

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1cc(O)cc(O)c1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3954 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -2.87766	SlogP: 2.6995	Reactive groups: 1

Topological Properties
Globularity: 0.0920607	Sterimol/B1: 3.0247	Sterimol/B2: 3.21929	Sterimol/B3: 4.67887
Sterimol/B4: 5.20276	Sterimol/L: 15.2844

Surface and Volume Properties
Accessible surface: 493.389	Positive charged surface: 265.243	Negative charged surface: 228.146	Volume: 238.875
Hydrophobic surface: 326.496	Hydrophilic surface: 166.893

Pharmacophoric Properties
Hydrogen bond donors: 3	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.