MMsINC Database Search


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MMsINC code: MMs00831429

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

o1c2c(cc(OCc3ccccc3C)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C19H18O4/c1-12-6-4-5-7-14(12)11-22-15-8-9-17-16(10-15)18(13(2)23-17)19(20)21-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9906 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.81753	SlogP: 4.68164	Reactive groups: 0

Topological Properties
Globularity: 0.0140221	Sterimol/B1: 2.7727	Sterimol/B2: 3.40485	Sterimol/B3: 3.57046
Sterimol/B4: 6.8865	Sterimol/L: 16.3906

Surface and Volume Properties
Accessible surface: 583.544	Positive charged surface: 344.023	Negative charged surface: 234.485	Volume: 302
Hydrophobic surface: 532.561	Hydrophilic surface: 50.983

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.