MMsINC Database Search


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MMsINC code: MMs00611864

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccccc1C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H16O3/c1-12-5-3-4-6-14(12)11-19-15-9-7-13(8-10-15)16(17)18-2/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.413 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.05881	SlogP: 3.62702	Reactive groups: 0

Topological Properties
Globularity: 0.00763744	Sterimol/B1: 2.08446	Sterimol/B2: 2.37872	Sterimol/B3: 2.51225
Sterimol/B4: 6.74542	Sterimol/L: 17.0033

Surface and Volume Properties
Accessible surface: 512.557	Positive charged surface: 318.422	Negative charged surface: 194.135	Volume: 260.125
Hydrophobic surface: 468.345	Hydrophilic surface: 44.212

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.