MMsINC Database Search


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MMsINC code: MMs02214864

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(C(=O)C)c1cc(C(OCC)=O)c(c2c1c1c(cc2)cccc1)C

InChI:

InChI=1/C20H18O4/c1-4-23-20(22)17-11-18(24-13(3)21)19-15(12(17)2)10-9-14-7-5-6-8-16(14)19/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.334 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -6.67702	SlogP: 4.40342	Reactive groups: 0

Topological Properties
Globularity: 0.0257288	Sterimol/B1: 2.49179	Sterimol/B2: 3.86867	Sterimol/B3: 4.80435
Sterimol/B4: 6.78095	Sterimol/L: 16.5253

Surface and Volume Properties
Accessible surface: 554.089	Positive charged surface: 323.7	Negative charged surface: 214.126	Volume: 309.75
Hydrophobic surface: 470.775	Hydrophilic surface: 83.314

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.