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MMsINC code: MMs01985555

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(CCCC(=O)Nc1cc(ccc1)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C18H19NO4/c1-13-6-2-3-9-16(13)23-11-5-10-17(20)19-15-8-4-7-14(12-15)18(21)22/h2-4,6-9,12H,5,10-11H2,1H3,(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)=56.8621 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.9057	SlogP: 2.15622	Reactive groups: 0

Topological Properties
Globularity: 0.00611972	Sterimol/B1: 2.37851	Sterimol/B2: 2.3911	Sterimol/B3: 2.67909
Sterimol/B4: 6.71835	Sterimol/L: 19.478

Surface and Volume Properties
Accessible surface: 602.399	Positive charged surface: 340.942	Negative charged surface: 261.457	Volume: 306.625
Hydrophobic surface: 467.393	Hydrophilic surface: 135.006

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:

MMs01985554
IFLAB-ZINC01772485