MMsINC Database Search


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MMsINC code: MMs03562883

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)\C=C\c1ccc(OC)c(OC)c1OC

InChI:

InChI=1/C20H21NO6/c1-23-16-8-5-14(19(24-2)20(16)25-3)6-9-18(22)21-11-13-4-7-15-17(10-13)27-12-26-15/h4-10H,11-12H2,1-3H3,(H,21,22)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.081 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -3.91097	SlogP: 3.0371	Reactive groups: 0

Topological Properties
Globularity: 0.0402187	Sterimol/B1: 1.99151	Sterimol/B2: 3.46497	Sterimol/B3: 4.16661
Sterimol/B4: 9.04171	Sterimol/L: 19.8399

Surface and Volume Properties
Accessible surface: 666.054	Positive charged surface: 489.572	Negative charged surface: 176.483	Volume: 347.5
Hydrophobic surface: 536.457	Hydrophilic surface: 129.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.