MMsINC Database Search


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MMsINC code: MMs02506289

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

Oc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C15H12O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,16-17H/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1952 kcal/mol

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

Topological Properties
Globularity: 0.00277467	Sterimol/B1: 2.12536	Sterimol/B2: 2.30984	Sterimol/B3: 3.01254
Sterimol/B4: 5.34707	Sterimol/L: 15.6551

Surface and Volume Properties
Accessible surface: 473.529	Positive charged surface: 243.026	Negative charged surface: 230.503	Volume: 231.625
Hydrophobic surface: 335.427	Hydrophilic surface: 138.102

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.