MMsINC Database Search


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MMsINC code: MMs02221725

Type: Ionized
Formula: C₁₁H₁₂NO₅-

SMILES:

Oc1ccc(cc1)C(C([NH3+])C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C11H13NO5/c12-10(11(16)17)8(5-9(14)15)6-1-3-7(13)4-2-6/h1-4,8,10,13H,5,12H2,(H,14,15)(H,16,17)/p-1/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.09143 kcal/mol

Physical Properties
Molecular Weight: 238.219 g/mol	logS: -0.99399	SlogP: -3.0238	Reactive groups: 0

Topological Properties
Globularity: 0.238669	Sterimol/B1: 2.54725	Sterimol/B2: 3.79407	Sterimol/B3: 4.40485
Sterimol/B4: 6.24328	Sterimol/L: 10.6871

Surface and Volume Properties
Accessible surface: 406.742	Positive charged surface: 213.644	Negative charged surface: 193.098	Volume: 209.625
Hydrophobic surface: 175.427	Hydrophilic surface: 231.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02221724
NCID-ZINC01558802