MMsINC Database Search


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MMsINC code: MMs02853452

Type: Neutral
Formula: C₁₇H₁₂O

SMILES:

OCc1cc2-c3c(-c4c2c(c1)ccc4)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.332 kcal/mol

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

Topological Properties
Globularity: 0.0156315	Sterimol/B1: 2.31825	Sterimol/B2: 2.81594	Sterimol/B3: 3.68578
Sterimol/B4: 7.00596	Sterimol/L: 13.0712

Surface and Volume Properties
Accessible surface: 449.553	Positive charged surface: 236.363	Negative charged surface: 180.274	Volume: 235.625
Hydrophobic surface: 386.113	Hydrophilic surface: 63.44

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.