MMsINC Database Search


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MMsINC code: MMs03294593

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

O1CCc2cc(ccc12)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C17H14O2/c18-16(14-4-2-1-3-5-14)8-6-13-7-9-17-15(12-13)10-11-19-17/h1-9,12H,10-11H2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1637 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.19776	SlogP: 3.51757	Reactive groups: 1

Topological Properties
Globularity: 0.00619478	Sterimol/B1: 2.61614	Sterimol/B2: 2.78581	Sterimol/B3: 3.3964
Sterimol/B4: 5.04243	Sterimol/L: 16.8053

Surface and Volume Properties
Accessible surface: 503.034	Positive charged surface: 279.097	Negative charged surface: 223.936	Volume: 250.25
Hydrophobic surface: 452.745	Hydrophilic surface: 50.289

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.