MMsINC Database Search


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MMsINC code: MMs00667850

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1C=C(C(=O)c2cc(CC)c(OC)cc12)c1cc2OCCCOc2cc1

InChI:

InChI=1/C21H20O5/c1-3-13-9-15-19(11-18(13)23-2)26-12-16(21(15)22)14-5-6-17-20(10-14)25-8-4-7-24-17/h5-6,9-12H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.312 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.43672	SlogP: 4.03507	Reactive groups: 1

Topological Properties
Globularity: 0.0338356	Sterimol/B1: 2.11625	Sterimol/B2: 2.40073	Sterimol/B3: 4.55181
Sterimol/B4: 6.26528	Sterimol/L: 17.9654

Surface and Volume Properties
Accessible surface: 609.907	Positive charged surface: 424.145	Negative charged surface: 185.762	Volume: 332.75
Hydrophobic surface: 532.623	Hydrophilic surface: 77.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.