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MMsINC code: MMs00917081

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccc(OC)cc1C(=O)[O-]

InChI:

InChI=1/C18H19NO5/c1-3-9-24-14-6-4-5-12(10-14)17(20)19-16-8-7-13(23-2)11-15(16)18(21)22/h4-8,10-11H,3,9H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3463 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -4.21446	SlogP: 2.0998	Reactive groups: 0

Topological Properties
Globularity: 0.0131627	Sterimol/B1: 2.46299	Sterimol/B2: 2.95758	Sterimol/B3: 3.14912
Sterimol/B4: 6.31851	Sterimol/L: 20.3378

Surface and Volume Properties
Accessible surface: 596.218	Positive charged surface: 378.64	Negative charged surface: 217.578	Volume: 310.875
Hydrophobic surface: 455.464	Hydrophilic surface: 140.754

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

search links for this molecule:

Parent related molecule:

MMs00917080
CHEMDIV-ZINC03892231