MMsINC Database Search


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MMsINC code: MMs03210538

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C)c1c(OC)c2-c3c(cc(O)cc3)C(c3nccc(c23)c1OC)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.719 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.93408	SlogP: 4.2725	Reactive groups: 0

Topological Properties
Globularity: 0.0871875	Sterimol/B1: 2.45238	Sterimol/B2: 3.86845	Sterimol/B3: 4.71791
Sterimol/B4: 8.25459	Sterimol/L: 14.0891

Surface and Volume Properties
Accessible surface: 561.851	Positive charged surface: 423.25	Negative charged surface: 120.671	Volume: 333.125
Hydrophobic surface: 455.924	Hydrophilic surface: 105.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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.