MMsINC Database Search


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MMsINC code: MMs03302005

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

Oc1cc(C)c(cc1)C(=O)Cc1ccccc1

InChI:

InChI=1/C15H14O2/c1-11-9-13(16)7-8-14(11)15(17)10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8714 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.63113	SlogP: 3.12599	Reactive groups: 0

Topological Properties
Globularity: 0.0789903	Sterimol/B1: 2.17748	Sterimol/B2: 3.44091	Sterimol/B3: 3.80578
Sterimol/B4: 6.4799	Sterimol/L: 14.7956

Surface and Volume Properties
Accessible surface: 452.971	Positive charged surface: 269.201	Negative charged surface: 183.77	Volume: 231.25
Hydrophobic surface: 387.212	Hydrophilic surface: 65.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.