MMsINC Database Search


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MMsINC code: MMs02694719

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

o1cccc1\C=C\C(Oc1cc(ccc1C)C)=O

InChI:

InChI=1/C15H14O3/c1-11-5-6-12(2)14(10-11)18-15(16)8-7-13-4-3-9-17-13/h3-10H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3967 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -4.39072	SlogP: 3.51524	Reactive groups: 0

Topological Properties
Globularity: 0.0481469	Sterimol/B1: 2.37968	Sterimol/B2: 3.3819	Sterimol/B3: 3.61921
Sterimol/B4: 6.9834	Sterimol/L: 15.9534

Surface and Volume Properties
Accessible surface: 494.244	Positive charged surface: 264.2	Negative charged surface: 230.045	Volume: 243.625
Hydrophobic surface: 456.811	Hydrophilic surface: 37.433

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.