MMsINC Database Search


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MMsINC code: MMs02822173

Type: Neutral
Formula: C₁₇H₁₂O

SMILES:

OCc1c2c3c(-c4c(-c3ccc2)cccc4)cc1

InChI:

InChI=1/C17H12O/c18-10-11-8-9-16-14-5-2-1-4-13(14)15-7-3-6-12(11)17(15)16/h1-9,18H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.825 kcal/mol

Physical Properties
Molecular Weight: 232.282 g/mol	logS: -6.24104	SlogP: 4.2459	Reactive groups: 0

Topological Properties
Globularity: 0.00560542	Sterimol/B1: 2.37297	Sterimol/B2: 2.37614	Sterimol/B3: 4.7212
Sterimol/B4: 5.2307	Sterimol/L: 13.8492

Surface and Volume Properties
Accessible surface: 441.091	Positive charged surface: 231.174	Negative charged surface: 177	Volume: 237.75
Hydrophobic surface: 387.255	Hydrophilic surface: 53.836

Pharmacophoric Properties
Hydrogen bond donors: 1	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.