MMsINC Database Search


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MMsINC code: MMs02268438

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1cc(O)cc(O)c1C(=O)C1Cc2c1cccc2

InChI:

InChI=1/C15H12O4/c16-9-6-12(17)14(13(18)7-9)15(19)11-5-8-3-1-2-4-10(8)11/h1-4,6-7,11,16-18H,5H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8234 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -2.49174	SlogP: 2.32597	Reactive groups: 0

Topological Properties
Globularity: 0.0768864	Sterimol/B1: 2.64303	Sterimol/B2: 3.19724	Sterimol/B3: 3.94781
Sterimol/B4: 5.54716	Sterimol/L: 13.6854

Surface and Volume Properties
Accessible surface: 459.542	Positive charged surface: 234.912	Negative charged surface: 178.624	Volume: 234.875
Hydrophobic surface: 306.474	Hydrophilic surface: 153.068

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.