MMsINC Database Search


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MMsINC code: MMs02244940

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

OC(C(O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H16O2/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,14-17H,11H2/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5801 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -2.78273	SlogP: 2.41907	Reactive groups: 0

Topological Properties
Globularity: 0.112642	Sterimol/B1: 2.19659	Sterimol/B2: 3.60622	Sterimol/B3: 3.73784
Sterimol/B4: 5.0027	Sterimol/L: 14.2032

Surface and Volume Properties
Accessible surface: 462.7	Positive charged surface: 255.696	Negative charged surface: 207.004	Volume: 238.125
Hydrophobic surface: 400.363	Hydrophilic surface: 62.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.