MMsINC Database Search


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MMsINC code: MMs00465735

Type: Neutral
Formula: C₁₈H₁₆O

SMILES:

OC(c1ccccc1C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H16O/c1-13-7-2-4-10-15(13)18(19)17-12-6-9-14-8-3-5-11-16(14)17/h2-12,18-19H,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4264 kcal/mol

Physical Properties
Molecular Weight: 248.325 g/mol	logS: -5.2756	SlogP: 4.32542	Reactive groups: 0

Topological Properties
Globularity: 0.237107	Sterimol/B1: 2.64837	Sterimol/B2: 3.7736	Sterimol/B3: 5.70963
Sterimol/B4: 6.15762	Sterimol/L: 12.0739

Surface and Volume Properties
Accessible surface: 465.599	Positive charged surface: 245.118	Negative charged surface: 211.941	Volume: 260.625
Hydrophobic surface: 429.632	Hydrophilic surface: 35.967

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.