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MMsINC code: MMs03707846

Type: Neutral
Formula: C₁₂H₁₄NO₅-

SMILES:

O(C(OCC)=O)c1ccc(cc1)CC([NH-])C(O)=O

InChI:

InChI=1/C12H14NO5/c1-2-17-12(16)18-9-5-3-8(4-6-9)7-10(13)11(14)15/h3-6,10,13H,2,7H2,1H3,(H,14,15)/q-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3722 kcal/mol

Physical Properties
Molecular Weight: 252.246 g/mol	logS: -1.88169	SlogP: 1.50047	Reactive groups: 0

Topological Properties
Globularity: 0.026275	Sterimol/B1: 2.98459	Sterimol/B2: 3.0225	Sterimol/B3: 3.58009
Sterimol/B4: 3.81312	Sterimol/L: 17.2372

Surface and Volume Properties
Accessible surface: 495.57	Positive charged surface: 299.171	Negative charged surface: 196.399	Volume: 231.125
Hydrophobic surface: 282.289	Hydrophilic surface: 213.281

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.