MMsINC Database Search


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MMsINC code: MMs02791400

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

OCc1ccccc1-c1cc(ccc1)CC

InChI:

InChI=1/C15H16O/c1-2-12-6-5-8-13(10-12)15-9-4-3-7-14(15)11-16/h3-10,16H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8145 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -4.57142	SlogP: 3.67467	Reactive groups: 0

Topological Properties
Globularity: 0.132576	Sterimol/B1: 2.15293	Sterimol/B2: 4.26803	Sterimol/B3: 5.00599
Sterimol/B4: 5.06986	Sterimol/L: 12.7063

Surface and Volume Properties
Accessible surface: 449.019	Positive charged surface: 277.837	Negative charged surface: 166.733	Volume: 229
Hydrophobic surface: 372.275	Hydrophilic surface: 76.744

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.