MMsINC Database Search


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MMsINC code: MMs01073251

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

O(Cc1ccccc1)c1ccc2c(cccc2)c1C=O

InChI:

InChI=1/C18H14O2/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)20-13-14-6-2-1-3-7-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1327 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -5.08715	SlogP: 4.4977	Reactive groups: 1

Topological Properties
Globularity: 0.0501621	Sterimol/B1: 3.61707	Sterimol/B2: 3.61991	Sterimol/B3: 4.02396
Sterimol/B4: 4.88503	Sterimol/L: 16.3069

Surface and Volume Properties
Accessible surface: 503.152	Positive charged surface: 276.845	Negative charged surface: 215.227	Volume: 263.75
Hydrophobic surface: 446.731	Hydrophilic surface: 56.421

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.