MMsINC Database Search


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MMsINC code: MMs00746837

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(CCOc1ccccc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H16O4/c1-18-16(17)13-7-9-15(10-8-13)20-12-11-19-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5227 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.66171	SlogP: 2.931	Reactive groups: 0

Topological Properties
Globularity: 0.0288197	Sterimol/B1: 2.47886	Sterimol/B2: 3.33689	Sterimol/B3: 3.75205
Sterimol/B4: 3.90718	Sterimol/L: 18.9819

Surface and Volume Properties
Accessible surface: 546.589	Positive charged surface: 357.664	Negative charged surface: 188.924	Volume: 266.25
Hydrophobic surface: 495.657	Hydrophilic surface: 50.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.