MMsINC Database Search


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MMsINC code: MMs01546113

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1c2cc(ccc2OC1)COC(=O)c1cc2c(cc1)C(=O)N(CCC(C)C)C2=O

InChI:

InChI=1/C22H21NO6/c1-13(2)7-8-23-20(24)16-5-4-15(10-17(16)21(23)25)22(26)27-11-14-3-6-18-19(9-14)29-12-28-18/h3-6,9-10,13H,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.367 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.59888	SlogP: 3.6808	Reactive groups: 0

Topological Properties
Globularity: 0.0332662	Sterimol/B1: 2.47242	Sterimol/B2: 2.89932	Sterimol/B3: 4.96112
Sterimol/B4: 5.75186	Sterimol/L: 21.9188

Surface and Volume Properties
Accessible surface: 683.862	Positive charged surface: 434.019	Negative charged surface: 249.843	Volume: 367.25
Hydrophobic surface: 470.09	Hydrophilic surface: 213.772

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.