MMsINC Database Search


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MMsINC code: MMs03018246

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

Oc1ccccc1\C=N\C(C(O)C)C(=O)[O-]

InChI:

InChI=1/C11H13NO4/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14/h2-7,10,13-14H,1H3,(H,15,16)/p-1/b12-6+/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7357 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.50477	SlogP: -0.6896	Reactive groups: 0

Topological Properties
Globularity: 0.0974374	Sterimol/B1: 2.49346	Sterimol/B2: 2.51241	Sterimol/B3: 4.85063
Sterimol/B4: 6.24364	Sterimol/L: 12.3551

Surface and Volume Properties
Accessible surface: 421.723	Positive charged surface: 232.381	Negative charged surface: 189.341	Volume: 203.625
Hydrophobic surface: 264.1	Hydrophilic surface: 157.623

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03018245
PUBCHEM-ZINC03593922