MMsINC Database Search


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MMsINC code: MMs00599002

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O(C(=O)CNc1cc(ccc1)C(=O)[O-])C

InChI:

InChI=1/C10H11NO4/c1-15-9(12)6-11-8-4-2-3-7(5-8)10(13)14/h2-5,11H,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0067 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.81936	SlogP: -0.365	Reactive groups: 1

Topological Properties
Globularity: 0.0109765	Sterimol/B1: 2.38455	Sterimol/B2: 2.38825	Sterimol/B3: 4.37869
Sterimol/B4: 4.54743	Sterimol/L: 14.8743

Surface and Volume Properties
Accessible surface: 417.722	Positive charged surface: 245.094	Negative charged surface: 172.627	Volume: 191.625
Hydrophobic surface: 263.209	Hydrophilic surface: 154.513

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:

MMs00599001
CHEMBRIDGE-ZINC00267319