MMsINC Database Search


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MMsINC code: MMs02183553

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

OCc1ccc(cc1)-c1cc2CC=Cc2cc1

InChI:

InChI=1/C16H14O/c17-11-12-4-6-14(7-5-12)16-9-8-13-2-1-3-15(13)10-16/h1-2,4-10,17H,3,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2912 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.55898	SlogP: 3.68157	Reactive groups: 0

Topological Properties
Globularity: 0.0130068	Sterimol/B1: 2.23673	Sterimol/B2: 3.04024	Sterimol/B3: 3.15771
Sterimol/B4: 4.85803	Sterimol/L: 15.592

Surface and Volume Properties
Accessible surface: 457.391	Positive charged surface: 269.986	Negative charged surface: 176.334	Volume: 233.125
Hydrophobic surface: 372.377	Hydrophilic surface: 85.014

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.