MMsINC Database Search


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MMsINC code: MMs00052753

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C)c1ccc(cc1)-c1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1434 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.17391	SlogP: 3.5648	Reactive groups: 0

Topological Properties
Globularity: 0.00761558	Sterimol/B1: 2.37497	Sterimol/B2: 2.5121	Sterimol/B3: 2.99665
Sterimol/B4: 5.91489	Sterimol/L: 15.2129

Surface and Volume Properties
Accessible surface: 460.609	Positive charged surface: 258.446	Negative charged surface: 191.542	Volume: 231.375
Hydrophobic surface: 409.116	Hydrophilic surface: 51.493

Pharmacophoric Properties
Hydrogen bond donors: 0	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.