MMsINC Database Search


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MMsINC code: MMs02698037

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(Cc1ccc(cc1)C(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H18O4/c1-3-20-17(18)14-6-4-13(5-7-14)12-21-16-10-8-15(19-2)9-11-16/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8499 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.96248	SlogP: 3.7173	Reactive groups: 0

Topological Properties
Globularity: 0.0383566	Sterimol/B1: 2.3384	Sterimol/B2: 2.70051	Sterimol/B3: 4.36067
Sterimol/B4: 5.53506	Sterimol/L: 20.4835

Surface and Volume Properties
Accessible surface: 569.372	Positive charged surface: 378.76	Negative charged surface: 190.612	Volume: 284.375
Hydrophobic surface: 487.726	Hydrophilic surface: 81.646

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.