MMsINC Database Search


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MMsINC code: MMs02176427

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

OC(C(=O)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C15H14O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,14,16H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6725 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.72907	SlogP: 3.00682	Reactive groups: 0

Topological Properties
Globularity: 0.123621	Sterimol/B1: 3.09924	Sterimol/B2: 3.70028	Sterimol/B3: 3.82098
Sterimol/B4: 5.57842	Sterimol/L: 12.949

Surface and Volume Properties
Accessible surface: 446.23	Positive charged surface: 236.628	Negative charged surface: 209.602	Volume: 231.75
Hydrophobic surface: 374.904	Hydrophilic surface: 71.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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.