MMsINC Database Search


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MMsINC code: MMs00612325

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(OC)=O)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C20H18O5/c1-12-13(2)19(21)25-18-10-16(8-9-17(12)18)24-11-14-4-6-15(7-5-14)20(22)23-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.316 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.31836	SlogP: 4.031	Reactive groups: 0

Topological Properties
Globularity: 0.0287267	Sterimol/B1: 2.15695	Sterimol/B2: 3.22624	Sterimol/B3: 4.13262
Sterimol/B4: 6.48544	Sterimol/L: 20.2342

Surface and Volume Properties
Accessible surface: 607.609	Positive charged surface: 373.598	Negative charged surface: 234.011	Volume: 319.125
Hydrophobic surface: 500.11	Hydrophilic surface: 107.499

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.