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MMsINC code: MMs03521687

Type: Ionized
Formula: C₁₂H₁₃NO₅-2

SMILES:

O=C(CCC(=O)[O-])c1c(c[nH]c1C)CCC(=O)[O-]

InChI:

InChI=1/C12H15NO5/c1-7-12(9(14)3-5-11(17)18)8(6-13-7)2-4-10(15)16/h6,13H,2-5H2,1H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3205 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -0.63977	SlogP: -1.28161	Reactive groups: 0

Topological Properties
Globularity: 0.077133	Sterimol/B1: 2.57096	Sterimol/B2: 3.1339	Sterimol/B3: 3.15934
Sterimol/B4: 7.47882	Sterimol/L: 12.7488

Surface and Volume Properties
Accessible surface: 464.199	Positive charged surface: 244.431	Negative charged surface: 219.768	Volume: 228
Hydrophobic surface: 195.727	Hydrophilic surface: 268.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03521686
PUBCHEM-ZINC06068794