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MMsINC code: MMs00868225

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C15H18N2O4/c1-21-11-2-3-13-12(8-11)10(9-17-13)6-7-16-14(18)4-5-15(19)20/h2-3,8-9,17H,4-7H2,1H3,(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)=22.1677 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -1.95289	SlogP: 0.36527	Reactive groups: 0

Topological Properties
Globularity: 0.0259519	Sterimol/B1: 2.53498	Sterimol/B2: 2.79313	Sterimol/B3: 2.81591
Sterimol/B4: 9.02361	Sterimol/L: 15.999

Surface and Volume Properties
Accessible surface: 551.328	Positive charged surface: 366.255	Negative charged surface: 180.227	Volume: 272.75
Hydrophobic surface: 352.689	Hydrophilic surface: 198.639

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00868224
CHEMDIV-ZINC01783593