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MMsINC code: MMs02611107

Type: Ionized
Formula: C₁₂H₁₈NO₅-

SMILES:

O(C(=O)CNC(=O)CC1(CCCC1)CC(=O)[O-])C

InChI:

InChI=1/C12H19NO5/c1-18-11(17)8-13-9(14)6-12(7-10(15)16)4-2-3-5-12/h2-8H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5058 kcal/mol

Physical Properties
Molecular Weight: 256.278 g/mol	logS: -2.35202	SlogP: -0.6339	Reactive groups: 1

Topological Properties
Globularity: 0.0774062	Sterimol/B1: 3.32934	Sterimol/B2: 3.5255	Sterimol/B3: 3.65471
Sterimol/B4: 5.2758	Sterimol/L: 15.2662

Surface and Volume Properties
Accessible surface: 483.387	Positive charged surface: 338.02	Negative charged surface: 145.366	Volume: 241.5
Hydrophobic surface: 316.369	Hydrophilic surface: 167.018

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

search links for this molecule:

Parent related molecule:

MMs02611106
PEAKDALE-ZINC01498892