MMsINC Database Search


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MMsINC code: MMs00624177

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(Cc1cc(ccc1)C(OC)=O)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7285 kcal/mol

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

Topological Properties
Globularity: 0.0428114	Sterimol/B1: 2.52872	Sterimol/B2: 3.38872	Sterimol/B3: 4.71126
Sterimol/B4: 5.70415	Sterimol/L: 19.5228

Surface and Volume Properties
Accessible surface: 574.471	Positive charged surface: 378.888	Negative charged surface: 195.583	Volume: 285.625
Hydrophobic surface: 493.502	Hydrophilic surface: 80.969

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.