MMsINC Database Search


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MMsINC code: MMs02189785

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

o1c(ccc1-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C17H14O2/c1-18-15-9-7-14(8-10-15)17-12-11-16(19-17)13-5-3-2-4-6-13/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3777 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -5.82427	SlogP: 4.6222	Reactive groups: 0

Topological Properties
Globularity: 0.00260621	Sterimol/B1: 2.37411	Sterimol/B2: 2.37501	Sterimol/B3: 4.09384
Sterimol/B4: 4.43039	Sterimol/L: 17.5124

Surface and Volume Properties
Accessible surface: 505.502	Positive charged surface: 301.545	Negative charged surface: 203.957	Volume: 254.375
Hydrophobic surface: 492.984	Hydrophilic surface: 12.518

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.