MMsINC Database Search


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MMsINC code: MMs03517954

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O(C(=O)\C=C/c1ccccc1)C\C=C\c1ccccc1

InChI:

InChI=1/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5918 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.54615	SlogP: 3.9564	Reactive groups: 0

Topological Properties
Globularity: 0.0421732	Sterimol/B1: 3.43105	Sterimol/B2: 3.58545	Sterimol/B3: 4.16284
Sterimol/B4: 4.34639	Sterimol/L: 17.8979

Surface and Volume Properties
Accessible surface: 547.102	Positive charged surface: 306.785	Negative charged surface: 240.317	Volume: 276.25
Hydrophobic surface: 503.478	Hydrophilic surface: 43.624

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.