MMsINC Database Search


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MMsINC code: MMs00597926

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1cc(ccc1OC)CC(=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.338 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.6703	SlogP: 3.13777	Reactive groups: 0

Topological Properties
Globularity: 0.0601212	Sterimol/B1: 2.42874	Sterimol/B2: 3.9152	Sterimol/B3: 4.84948
Sterimol/B4: 5.60566	Sterimol/L: 18.2693

Surface and Volume Properties
Accessible surface: 552.988	Positive charged surface: 409.404	Negative charged surface: 143.584	Volume: 282.375
Hydrophobic surface: 498.004	Hydrophilic surface: 54.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.