MMsINC Database Search


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MMsINC code: MMs02218286

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)C(=C)c1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C21H21NO4/c1-13(14-6-7-17(23-2)18(10-14)24-3)21-16-12-20(26-5)19(25-4)11-15(16)8-9-22-21/h6-12H,1H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.165 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.60634	SlogP: 4.14799	Reactive groups: 0

Topological Properties
Globularity: 0.163879	Sterimol/B1: 2.30948	Sterimol/B2: 2.77243	Sterimol/B3: 6.71953
Sterimol/B4: 7.75929	Sterimol/L: 16.8047

Surface and Volume Properties
Accessible surface: 623.322	Positive charged surface: 493.743	Negative charged surface: 120.277	Volume: 346.625
Hydrophobic surface: 560.069	Hydrophilic surface: 63.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.