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CHEMBLOCK-ZINC00203471

MMsINC code: MMs00502310

Type: Ionized
Formula: C₁₉H₂₆NO₅-

SMILES:

O(CC)c1ccc(cc1OC)C(NC(=O)C1CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C19H27NO5/c1-3-25-16-10-9-14(11-17(16)24-2)15(12-18(21)22)20-19(23)13-7-5-4-6-8-13/h9-11,13,15H,3-8,12H2,1-2H3,(H,20,23)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1813 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 348.419 g/mol	logS: -3.95171	SlogP: 2.067	Reactive groups: 0

Topological Properties
Globularity: 0.144047	Sterimol/B1: 2.57713	Sterimol/B2: 2.9035	Sterimol/B3: 6.57674
Sterimol/B4: 8.66347	Sterimol/L: 17.1937

Surface and Volume Properties
Accessible surface: 647.712	Positive charged surface: 468.976	Negative charged surface: 178.736	Volume: 345.75
Hydrophobic surface: 498.78	Hydrophilic surface: 148.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00502309
CHEMBLOCK-ZINC00203471