MMsINC Database Search


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MMsINC code: MMs00759949

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

O=C1/C(/CCC\C(=C/c2ccccc2)\C1=O)=C/c1ccccc1

InChI:

InChI=1/C21H18O2/c22-20-18(14-16-8-3-1-4-9-16)12-7-13-19(21(20)23)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2/b18-14-,19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.757 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -5.24776	SlogP: 4.4757	Reactive groups: 1

Topological Properties
Globularity: 0.0455323	Sterimol/B1: 2.94655	Sterimol/B2: 3.31743	Sterimol/B3: 4.10316
Sterimol/B4: 4.38764	Sterimol/L: 17.1966

Surface and Volume Properties
Accessible surface: 550.459	Positive charged surface: 312.104	Negative charged surface: 238.355	Volume: 302.125
Hydrophobic surface: 501.654	Hydrophilic surface: 48.805

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.