MMsINC Database Search


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MMsINC code: MMs02181658

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

OC1(Cc2c1cccc2)CC(=O)c1ccccc1

InChI:

InChI=1/C16H14O2/c17-15(12-6-2-1-3-7-12)11-16(18)10-13-8-4-5-9-14(13)16/h1-9,18H,10-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8713 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.32094	SlogP: 3.01477	Reactive groups: 0

Topological Properties
Globularity: 0.109113	Sterimol/B1: 2.61889	Sterimol/B2: 4.29044	Sterimol/B3: 4.31501
Sterimol/B4: 4.88889	Sterimol/L: 14.1919

Surface and Volume Properties
Accessible surface: 468.21	Positive charged surface: 232.746	Negative charged surface: 199.776	Volume: 239.5
Hydrophobic surface: 417.883	Hydrophilic surface: 50.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.