MMsINC Database Search


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MMsINC code: MMs02444236

Type: Neutral
Formula: C₂₀H₂₇NO₇

SMILES:

O(C(=O)C(N(C(=O)c1ccccc1)CC(OCC)=O)CCC(OCC)=O)CC

InChI:

InChI=1/C20H27NO7/c1-4-26-17(22)13-12-16(20(25)28-6-3)21(14-18(23)27-5-2)19(24)15-10-8-7-9-11-15/h7-11,16H,4-6,12-14H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.305 kcal/mol

Physical Properties
Molecular Weight: 393.436 g/mol	logS: -3.71485	SlogP: 1.9669	Reactive groups: 1

Topological Properties
Globularity: 0.396605	Sterimol/B1: 2.62011	Sterimol/B2: 5.12822	Sterimol/B3: 8.24423
Sterimol/B4: 9.65708	Sterimol/L: 15.3786

Surface and Volume Properties
Accessible surface: 696.709	Positive charged surface: 471.695	Negative charged surface: 225.014	Volume: 376
Hydrophobic surface: 529.225	Hydrophilic surface: 167.484

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.