MMsINC Database Search


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MMsINC code: MMs02489675

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

Oc1ccccc1\C=C/C(=O)c1cc(O)ccc1

InChI:

InChI=1/C15H12O3/c16-13-6-3-5-12(10-13)15(18)9-8-11-4-1-2-7-14(11)17/h1-10,16-17H/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.711 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.23961	SlogP: 2.9939	Reactive groups: 1

Topological Properties
Globularity: 0.0731988	Sterimol/B1: 2.15891	Sterimol/B2: 2.72432	Sterimol/B3: 4.74376
Sterimol/B4: 5.82131	Sterimol/L: 13.7892

Surface and Volume Properties
Accessible surface: 460.984	Positive charged surface: 261.61	Negative charged surface: 199.374	Volume: 232.25
Hydrophobic surface: 352.486	Hydrophilic surface: 108.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.