MMsINC Database Search


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MMsINC code: MMs02883930

Type: Neutral
Formula: C₂₁H₁₄O

SMILES:

O=C1c2cc(ccc2-c2c1cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C21H14O/c22-21-19-9-5-4-8-17(19)18-13-12-16(14-20(18)21)11-10-15-6-2-1-3-7-15/h1-14H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1007 kcal/mol

Physical Properties
Molecular Weight: 282.342 g/mol	logS: -7.11275	SlogP: 5.0684	Reactive groups: 0

Topological Properties
Globularity: 1.84449e-07	Sterimol/B1: 2.09716	Sterimol/B2: 2.10302	Sterimol/B3: 4.20949
Sterimol/B4: 4.51145	Sterimol/L: 18.5195

Surface and Volume Properties
Accessible surface: 543.657	Positive charged surface: 257.188	Negative charged surface: 275.613	Volume: 290.875
Hydrophobic surface: 497.247	Hydrophilic surface: 46.41

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.