MMsINC Database Search


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MMsINC code: MMs02189742

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O=C([O-])C([NH2+]Cc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.50827 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.49549	SlogP: -2.7251	Reactive groups: 0

Topological Properties
Globularity: 0.074387	Sterimol/B1: 2.6139	Sterimol/B2: 3.78715	Sterimol/B3: 4.36114
Sterimol/B4: 4.51801	Sterimol/L: 12.3118

Surface and Volume Properties
Accessible surface: 419.395	Positive charged surface: 216.035	Negative charged surface: 203.36	Volume: 203
Hydrophobic surface: 251.462	Hydrophilic surface: 167.933

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

search links for this molecule:

Parent related molecule:

MMs02189741
NANOSIN-ZINC00009349