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PUBCHEM-ZINC05960887

MMsINC code: MMs03462097

Type: Ionized
Formula: C₁₉H₂₀NO₅-

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(=O)[O-])c1ccc(cc1)C(CC)C

InChI:

InChI=1/C19H21NO5/c1-3-12(2)13-4-7-15(8-5-13)25-11-18(22)20-17-9-6-14(21)10-16(17)19(23)24/h4-10,12,21H,3,11H2,1-2H3,(H,20,22)(H,23,24)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0511 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.371 g/mol	logS: -5.31917	SlogP: 2.2867	Reactive groups: 0

Topological Properties
Globularity: 0.0223428	Sterimol/B1: 2.43841	Sterimol/B2: 4.57832	Sterimol/B3: 5.02986
Sterimol/B4: 5.344	Sterimol/L: 20.1774

Surface and Volume Properties
Accessible surface: 616.711	Positive charged surface: 359.902	Negative charged surface: 256.809	Volume: 328.25
Hydrophobic surface: 407.456	Hydrophilic surface: 209.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03462096
PUBCHEM-ZINC05960887