MMsINC Database Search


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MMsINC code: MMs02990773

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=C(c1cc(ccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H16O/c1-11-5-8-14(9-6-11)16(17)15-10-12(2)4-7-13(15)3/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2519 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -4.87945	SlogP: 3.84286	Reactive groups: 0

Topological Properties
Globularity: 0.142616	Sterimol/B1: 2.62534	Sterimol/B2: 3.60836	Sterimol/B3: 5.49434
Sterimol/B4: 5.70247	Sterimol/L: 13.7877

Surface and Volume Properties
Accessible surface: 464.326	Positive charged surface: 265.035	Negative charged surface: 199.291	Volume: 240.125
Hydrophobic surface: 434.293	Hydrophilic surface: 30.033

Pharmacophoric Properties
Hydrogen bond donors: 0	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.