MMsINC Database Search


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MMsINC code: MMs00650943

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2433 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.1121	SlogP: 2.83967	Reactive groups: 0

Topological Properties
Globularity: 0.0340779	Sterimol/B1: 2.3714	Sterimol/B2: 4.90748	Sterimol/B3: 5.73844
Sterimol/B4: 7.94439	Sterimol/L: 19.7003

Surface and Volume Properties
Accessible surface: 674.575	Positive charged surface: 489.261	Negative charged surface: 185.314	Volume: 349.75
Hydrophobic surface: 560.918	Hydrophilic surface: 113.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.