MMsINC Database Search


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MMsINC code: MMs00775540

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C15H14O3/c1-11-3-6-14(18-11)9-10-15(16)12-4-7-13(17-2)8-5-12/h3-10H,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5892 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -4.07885	SlogP: 3.49272	Reactive groups: 1

Topological Properties
Globularity: 0.00611189	Sterimol/B1: 2.09915	Sterimol/B2: 2.37518	Sterimol/B3: 2.512
Sterimol/B4: 7.18556	Sterimol/L: 15.8721

Surface and Volume Properties
Accessible surface: 498.453	Positive charged surface: 293.419	Negative charged surface: 205.034	Volume: 241.75
Hydrophobic surface: 447.425	Hydrophilic surface: 51.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.