MMsINC Database Search


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MMsINC code: MMs00601776

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

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

InChI:

InChI=1/C16H14O3/c1-12-7-9-13(10-8-12)15(17)11-19-16(18)14-5-3-2-4-6-14/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0685 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.33978	SlogP: 3.03472	Reactive groups: 0

Topological Properties
Globularity: 0.00461662	Sterimol/B1: 2.37673	Sterimol/B2: 2.51226	Sterimol/B3: 3.48929
Sterimol/B4: 4.34622	Sterimol/L: 17.5421

Surface and Volume Properties
Accessible surface: 505.54	Positive charged surface: 274.384	Negative charged surface: 231.156	Volume: 251.375
Hydrophobic surface: 431.684	Hydrophilic surface: 73.856

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.