MMsINC Database Search


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MMsINC code: MMs02251507

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

O(C(=O)C)c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C16H12O2/c1-11(17)18-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3598 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -5.49416	SlogP: 3.9183	Reactive groups: 0

Topological Properties
Globularity: 0.0354879	Sterimol/B1: 1.97966	Sterimol/B2: 2.71715	Sterimol/B3: 3.05948
Sterimol/B4: 9.01625	Sterimol/L: 12.061

Surface and Volume Properties
Accessible surface: 445.303	Positive charged surface: 221.912	Negative charged surface: 205.069	Volume: 232.625
Hydrophobic surface: 412.744	Hydrophilic surface: 32.559

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.