MMsINC Database Search


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MMsINC code: MMs01739156

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.259 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.5713	SlogP: 3.0087	Reactive groups: 0

Topological Properties
Globularity: 0.211743	Sterimol/B1: 2.80876	Sterimol/B2: 3.0195	Sterimol/B3: 5.29546
Sterimol/B4: 8.32859	Sterimol/L: 14.4429

Surface and Volume Properties
Accessible surface: 544.464	Positive charged surface: 397.402	Negative charged surface: 147.061	Volume: 281.25
Hydrophobic surface: 494.583	Hydrophilic surface: 49.881

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.