MMsINC Database Search


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MMsINC code: MMs02219142

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

Oc1c(cc(cc1C)C(=O)c1ccccc1)C

InChI:

InChI=1/C15H14O2/c1-10-8-13(9-11(2)14(10)16)15(17)12-6-4-3-5-7-12/h3-9,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8362 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.41668	SlogP: 3.24004	Reactive groups: 0

Topological Properties
Globularity: 0.0476182	Sterimol/B1: 2.35598	Sterimol/B2: 2.55941	Sterimol/B3: 3.33568
Sterimol/B4: 6.42577	Sterimol/L: 13.101

Surface and Volume Properties
Accessible surface: 452.838	Positive charged surface: 259.013	Negative charged surface: 193.824	Volume: 232
Hydrophobic surface: 380.667	Hydrophilic surface: 72.171

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.