MMsINC Database Search


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MMsINC code: MMs00829834

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

o1c2c(cc(OCC)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C19H18O4/c1-3-21-14-10-11-16-15(12-14)17(19(20)22-4-2)18(23-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8305 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -6.31192	SlogP: 4.6752	Reactive groups: 0

Topological Properties
Globularity: 0.0294101	Sterimol/B1: 3.31942	Sterimol/B2: 3.45487	Sterimol/B3: 5.89253
Sterimol/B4: 6.06727	Sterimol/L: 17.225

Surface and Volume Properties
Accessible surface: 585.356	Positive charged surface: 355.564	Negative charged surface: 224.102	Volume: 304.375
Hydrophobic surface: 495.212	Hydrophilic surface: 90.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.