MMsINC Database Search


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MMsINC code: MMs01711430

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C20H18O5/c1-13-3-8-17-15(11-20(22)25-18(17)9-13)12-24-19(21)10-14-4-6-16(23-2)7-5-14/h3-9,11H,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4346 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.54243	SlogP: 3.09189	Reactive groups: 1

Topological Properties
Globularity: 0.0310522	Sterimol/B1: 2.47812	Sterimol/B2: 3.43378	Sterimol/B3: 4.0148
Sterimol/B4: 7.82863	Sterimol/L: 19.8623

Surface and Volume Properties
Accessible surface: 614.279	Positive charged surface: 383.408	Negative charged surface: 230.871	Volume: 319.875
Hydrophobic surface: 505.942	Hydrophilic surface: 108.337

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.