MMsINC Database Search


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MMsINC code: MMs02859484

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

Oc1ccc(cc1C)C(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4375 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.73013	SlogP: 3.24004	Reactive groups: 0

Topological Properties
Globularity: 0.0489815	Sterimol/B1: 2.07157	Sterimol/B2: 2.43333	Sterimol/B3: 3.60404
Sterimol/B4: 6.7165	Sterimol/L: 13.2936

Surface and Volume Properties
Accessible surface: 450.143	Positive charged surface: 261.279	Negative charged surface: 188.864	Volume: 230.125
Hydrophobic surface: 371.625	Hydrophilic surface: 78.518

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.