MMsINC Database Search


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MMsINC code: MMs02675691

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O(C(=O)CCNc1ccccc1C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0921 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.70128	SlogP: 0.0251	Reactive groups: 1

Topological Properties
Globularity: 0.0138722	Sterimol/B1: 2.38456	Sterimol/B2: 2.38655	Sterimol/B3: 4.3753
Sterimol/B4: 5.01186	Sterimol/L: 14.7827

Surface and Volume Properties
Accessible surface: 444.195	Positive charged surface: 275.71	Negative charged surface: 168.485	Volume: 206.375
Hydrophobic surface: 312.578	Hydrophilic surface: 131.617

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:

MMs02675690
PUBCHEM-ZINC00401179