MMsINC Database Search


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MMsINC code: MMs02180283

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

Oc1ccc(cc1C(O)Cc1ccccc1)C

InChI:

InChI=1/C15H16O2/c1-11-7-8-14(16)13(9-11)15(17)10-12-5-3-2-4-6-12/h2-9,15-17H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8588 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -3.09724	SlogP: 3.07219	Reactive groups: 0

Topological Properties
Globularity: 0.0302524	Sterimol/B1: 2.34283	Sterimol/B2: 2.63322	Sterimol/B3: 3.20012
Sterimol/B4: 6.08579	Sterimol/L: 14.4244

Surface and Volume Properties
Accessible surface: 456.671	Positive charged surface: 259.968	Negative charged surface: 196.704	Volume: 235.625
Hydrophobic surface: 392.821	Hydrophilic surface: 63.85

Pharmacophoric Properties
Hydrogen bond donors: 2	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.