MMsINC Database Search


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MMsINC code: MMs03483957

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

Oc1ccccc1C(=O)\C=C/1\CCc2c\1cccc2

InChI:

InChI=1/C17H14O2/c18-16-8-4-3-7-15(16)17(19)11-13-10-9-12-5-1-2-6-14(12)13/h1-8,11,18H,9-10H2/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.237 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.30384	SlogP: 3.60467	Reactive groups: 1

Topological Properties
Globularity: 0.0276713	Sterimol/B1: 2.28526	Sterimol/B2: 2.80835	Sterimol/B3: 3.22402
Sterimol/B4: 6.61659	Sterimol/L: 14.5583

Surface and Volume Properties
Accessible surface: 471.319	Positive charged surface: 275.758	Negative charged surface: 195.561	Volume: 249.625
Hydrophobic surface: 416.292	Hydrophilic surface: 55.027

Pharmacophoric Properties
Hydrogen bond donors: 1	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.