MMsINC Database Search


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MMsINC code: MMs02138017

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

O1CC(C(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3901 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -3.59294	SlogP: 3.0455	Reactive groups: 0

Topological Properties
Globularity: 0.1988	Sterimol/B1: 2.63647	Sterimol/B2: 3.78345	Sterimol/B3: 3.90185
Sterimol/B4: 5.86287	Sterimol/L: 12.2443

Surface and Volume Properties
Accessible surface: 426.705	Positive charged surface: 238.207	Negative charged surface: 188.498	Volume: 218.125
Hydrophobic surface: 383.262	Hydrophilic surface: 43.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.