MMsINC Database Search


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MMsINC code: MMs02378153

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O=C([O-])C(CC([NH3+])C(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H13NO4/c12-9(11(15)16)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4296 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.67579	SlogP: -2.7294	Reactive groups: 0

Topological Properties
Globularity: 0.148829	Sterimol/B1: 2.87963	Sterimol/B2: 3.84195	Sterimol/B3: 4.01654
Sterimol/B4: 4.7167	Sterimol/L: 12.9923

Surface and Volume Properties
Accessible surface: 410.448	Positive charged surface: 214.25	Negative charged surface: 196.198	Volume: 204.625
Hydrophobic surface: 218.815	Hydrophilic surface: 191.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs02378152
NCID-ZINC02025551