MMsINC Database Search


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MMsINC code: MMs01277063

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCC(OCC(=O)c1cc(ccc1C)C)=O

InChI:

InChI=1/C21H23NO6/c1-13-5-6-14(2)18(7-13)19(23)12-28-20(24)11-22-21(25)15-8-16(26-3)10-17(9-15)27-4/h5-10H,11-12H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.095 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -5.08703	SlogP: 2.47654	Reactive groups: 1

Topological Properties
Globularity: 0.00548508	Sterimol/B1: 2.34717	Sterimol/B2: 2.41567	Sterimol/B3: 2.62024
Sterimol/B4: 8.00492	Sterimol/L: 21.7516

Surface and Volume Properties
Accessible surface: 691.01	Positive charged surface: 468.13	Negative charged surface: 222.88	Volume: 364.5
Hydrophobic surface: 557.304	Hydrophilic surface: 133.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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.