MMsINC Database Search


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MMsINC code: MMs02138165

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1c2c(cccc2)C(=O)CC1c1ccc(cc1)C

InChI:

InChI=1/C16H14O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-9,16H,10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8442 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.01275	SlogP: 3.79702	Reactive groups: 0

Topological Properties
Globularity: 0.0531064	Sterimol/B1: 2.99997	Sterimol/B2: 3.34908	Sterimol/B3: 3.54149
Sterimol/B4: 5.20753	Sterimol/L: 15.0641

Surface and Volume Properties
Accessible surface: 468.373	Positive charged surface: 265.707	Negative charged surface: 202.665	Volume: 240.25
Hydrophobic surface: 422.766	Hydrophilic surface: 45.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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.