MMsINC Database Search


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MMsINC code: MMs02902306

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O=C([O-])c1cc(ccc1)CC([NH3+])(C(=O)[O-])C

InChI:

InChI=1/C11H13NO4/c1-11(12,10(15)16)6-7-3-2-4-8(5-7)9(13)14/h2-5H,6,12H2,1H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7644 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.90023	SlogP: -2.65693	Reactive groups: 0

Topological Properties
Globularity: 0.136794	Sterimol/B1: 3.05637	Sterimol/B2: 3.24479	Sterimol/B3: 3.62962
Sterimol/B4: 5.9965	Sterimol/L: 12.2517

Surface and Volume Properties
Accessible surface: 402.281	Positive charged surface: 202.465	Negative charged surface: 199.816	Volume: 204.875
Hydrophobic surface: 185.002	Hydrophilic surface: 217.279

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

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Parent related molecule:

MMs02902305
PUBCHEM-ZINC02568240