MMsINC Database Search


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MMsINC code: MMs02266690

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1c2c(C(=O)C(C)C1C)c(O)cc1OC(=O)C=C(c12)c1ccccc1

InChI:

InChI=1/C20H16O5/c1-10-11(2)24-20-17-13(12-6-4-3-5-7-12)8-16(22)25-15(17)9-14(21)18(20)19(10)23/h3-11,21H,1-2H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.881 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -5.10157	SlogP: 3.15989	Reactive groups: 0

Topological Properties
Globularity: 0.141786	Sterimol/B1: 2.22368	Sterimol/B2: 2.22976	Sterimol/B3: 4.61272
Sterimol/B4: 10.1168	Sterimol/L: 12.8071

Surface and Volume Properties
Accessible surface: 508.54	Positive charged surface: 299.477	Negative charged surface: 209.063	Volume: 305.25
Hydrophobic surface: 335.28	Hydrophilic surface: 173.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.