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MMsINC code: MMs00867946

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(CCCC(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H19NO4/c1-13-8-10-14(11-9-13)23-12-4-7-17(20)19-16-6-3-2-5-15(16)18(21)22/h2-3,5-6,8-11H,4,7,12H2,1H3,(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)=39.9662 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -4.21915	SlogP: 2.15622	Reactive groups: 0

Topological Properties
Globularity: 0.00560578	Sterimol/B1: 2.36516	Sterimol/B2: 2.51942	Sterimol/B3: 4.58371
Sterimol/B4: 4.70048	Sterimol/L: 20.2392

Surface and Volume Properties
Accessible surface: 591.11	Positive charged surface: 340.663	Negative charged surface: 250.447	Volume: 304
Hydrophobic surface: 476.456	Hydrophilic surface: 114.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00867945
CHEMDIV-ZINC01773342