MMsINC Database Search


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MMsINC code: MMs02489670

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1cc(O)ccc1C(=O)\C=C/c1ccccc1O

InChI:

InChI=1/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.206 kcal/mol

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

Topological Properties
Globularity: 0.0612672	Sterimol/B1: 2.22454	Sterimol/B2: 2.45394	Sterimol/B3: 4.48469
Sterimol/B4: 5.84973	Sterimol/L: 14.3869

Surface and Volume Properties
Accessible surface: 466.819	Positive charged surface: 275.298	Negative charged surface: 191.522	Volume: 236.5
Hydrophobic surface: 321.31	Hydrophilic surface: 145.509

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.