MMsINC Database Search


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MMsINC code: MMs00909707

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O(C(=O)CNc1ccc(cc1)C(=O)[O-])CC

InChI:

InChI=1/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-8(4-6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0495 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -2.14657	SlogP: 0.0251	Reactive groups: 1

Topological Properties
Globularity: 0.0110177	Sterimol/B1: 2.38017	Sterimol/B2: 2.39498	Sterimol/B3: 3.03024
Sterimol/B4: 4.71438	Sterimol/L: 16.4887

Surface and Volume Properties
Accessible surface: 454.3	Positive charged surface: 262.21	Negative charged surface: 192.09	Volume: 207.75
Hydrophobic surface: 279.242	Hydrophilic surface: 175.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00909706
CHEMDIV-ZINC03099982