MMsINC Database Search


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MMsINC code: MMs01549867

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C20H21NO6/c1-13(18(22)21-12-14-4-10-17(25-2)11-5-14)27-20(24)16-8-6-15(7-9-16)19(23)26-3/h4-11,13H,12H2,1-3H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8834 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.4664	SlogP: 2.6099	Reactive groups: 0

Topological Properties
Globularity: 0.0305544	Sterimol/B1: 2.32136	Sterimol/B2: 2.75005	Sterimol/B3: 5.56797
Sterimol/B4: 5.79458	Sterimol/L: 23.4002

Surface and Volume Properties
Accessible surface: 683.448	Positive charged surface: 452.977	Negative charged surface: 230.472	Volume: 351
Hydrophobic surface: 533.96	Hydrophilic surface: 149.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.