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MMsINC code: MMs00930567

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O=C(N1CCCC1)c1ccccc1NC(=O)CCC(=O)[O-]

InChI:

InChI=1/C15H18N2O4/c18-13(7-8-14(19)20)16-12-6-2-1-5-11(12)15(21)17-9-3-4-10-17/h1-2,5-6H,3-4,7-10H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0318 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -2.19962	SlogP: 0.3912	Reactive groups: 0

Topological Properties
Globularity: 0.0596033	Sterimol/B1: 2.79816	Sterimol/B2: 3.04823	Sterimol/B3: 3.77801
Sterimol/B4: 8.40433	Sterimol/L: 15.2284

Surface and Volume Properties
Accessible surface: 532.682	Positive charged surface: 336.413	Negative charged surface: 196.269	Volume: 272.625
Hydrophobic surface: 374.771	Hydrophilic surface: 157.911

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:

MMs00930566
CHEMDIV-ZINC04171275