MMsINC Database Search


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MMsINC code: MMs02429585

Type: Neutral
Formula: C₂₀H₂₉NO₇

SMILES:

O(Cc1ccccc1)CC(N(CCC(OCC)=O)C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C20H29NO7/c1-4-26-18(22)12-13-21(20(24)28-6-3)17(19(23)27-5-2)15-25-14-16-10-8-7-9-11-16/h7-11,17H,4-6,12-15H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.592 kcal/mol

Physical Properties
Molecular Weight: 395.452 g/mol	logS: -3.32437	SlogP: 2.813	Reactive groups: 1

Topological Properties
Globularity: 0.110677	Sterimol/B1: 3.28447	Sterimol/B2: 4.72528	Sterimol/B3: 6.58738
Sterimol/B4: 7.02912	Sterimol/L: 18.768

Surface and Volume Properties
Accessible surface: 726.618	Positive charged surface: 530.37	Negative charged surface: 196.249	Volume: 388.75
Hydrophobic surface: 583.89	Hydrophilic surface: 142.728

Pharmacophoric Properties
Hydrogen bond donors: 0	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.