MMsINC Database Search


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MMsINC code: MMs01397266

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCC(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C20H21NO7/c1-25-15-6-4-13(5-7-15)18(22)12-28-19(23)11-21-20(24)14-8-16(26-2)10-17(9-14)27-3/h4-10H,11-12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.712 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.18957	SlogP: 1.8683	Reactive groups: 1

Topological Properties
Globularity: 0.0042445	Sterimol/B1: 2.37434	Sterimol/B2: 2.3771	Sterimol/B3: 3.48338
Sterimol/B4: 7.16171	Sterimol/L: 23.0755

Surface and Volume Properties
Accessible surface: 694.511	Positive charged surface: 484.443	Negative charged surface: 210.068	Volume: 359.5
Hydrophobic surface: 536.631	Hydrophilic surface: 157.88

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.