MMsINC Database Search


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MMsINC code: MMs02758584

Type: Neutral
Formula: C₂₀H₁₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C20H12O2/c21-19-13-3-1-2-4-14(13)20(22)16-10-8-12-6-5-11-7-9-15(19)18(16)17(11)12/h1-4,7-10H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.721 kcal/mol

Physical Properties
Molecular Weight: 284.314 g/mol	logS: -6.60868	SlogP: 3.71374	Reactive groups: 0

Topological Properties
Globularity: 0.0876789	Sterimol/B1: 2.09983	Sterimol/B2: 4.1746	Sterimol/B3: 4.92454
Sterimol/B4: 5.56518	Sterimol/L: 12.8978

Surface and Volume Properties
Accessible surface: 490.126	Positive charged surface: 246.816	Negative charged surface: 231.369	Volume: 268.125
Hydrophobic surface: 422.495	Hydrophilic surface: 67.631

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.