MMsINC Database Search


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MMsINC code: MMs02396770

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

Oc1cc(ccc1)\C=C\C(=O)\C=C/c1cc(O)ccc1

InChI:

InChI=1/C17H14O3/c18-15(9-7-13-3-1-5-16(19)11-13)10-8-14-4-2-6-17(20)12-14/h1-12,19-20H/b9-7-,10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7036 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -3.74543	SlogP: 3.3935	Reactive groups: 1

Topological Properties
Globularity: 0.0376574	Sterimol/B1: 3.24071	Sterimol/B2: 3.36597	Sterimol/B3: 3.443
Sterimol/B4: 5.49478	Sterimol/L: 15.8589

Surface and Volume Properties
Accessible surface: 521.248	Positive charged surface: 287.007	Negative charged surface: 234.242	Volume: 261.75
Hydrophobic surface: 404.149	Hydrophilic surface: 117.099

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.