MMsINC Database Search


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MMsINC code: MMs00283245

Type: Neutral
Formula: C₁₉H₁₆O

SMILES:

OC(c1c2c3c(CCc3ccc2)cc1)c1ccccc1

InChI:

InChI=1/C19H16O/c20-19(15-5-2-1-3-6-15)17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-8,11-12,19-20H,9-10H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8485 kcal/mol

Physical Properties
Molecular Weight: 260.336 g/mol	logS: -5.64748	SlogP: 4.11554	Reactive groups: 0

Topological Properties
Globularity: 0.142499	Sterimol/B1: 2.25569	Sterimol/B2: 4.50004	Sterimol/B3: 5.43086
Sterimol/B4: 5.51097	Sterimol/L: 12.9679

Surface and Volume Properties
Accessible surface: 475.021	Positive charged surface: 264	Negative charged surface: 203.057	Volume: 264
Hydrophobic surface: 437.763	Hydrophilic surface: 37.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.