MMsINC Database Search


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MMsINC code: MMs02698043

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccc(cc1)C(OCC)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.025 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.9121	SlogP: 3.7087	Reactive groups: 0

Topological Properties
Globularity: 0.0453091	Sterimol/B1: 2.38245	Sterimol/B2: 3.03696	Sterimol/B3: 3.91313
Sterimol/B4: 5.41079	Sterimol/L: 18.4767

Surface and Volume Properties
Accessible surface: 530.265	Positive charged surface: 322.615	Negative charged surface: 207.65	Volume: 259.625
Hydrophobic surface: 459.493	Hydrophilic surface: 70.772

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.