MMsINC Database Search


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MMsINC code: MMs00636916

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OCC)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.053 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.3944	SlogP: 4.2529	Reactive groups: 1

Topological Properties
Globularity: 0.0410846	Sterimol/B1: 3.04416	Sterimol/B2: 3.61787	Sterimol/B3: 4.22409
Sterimol/B4: 5.23688	Sterimol/L: 19.7186

Surface and Volume Properties
Accessible surface: 609.534	Positive charged surface: 416.807	Negative charged surface: 192.726	Volume: 331.875
Hydrophobic surface: 527.557	Hydrophilic surface: 81.977

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.