MMsINC Database Search


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MMsINC code: MMs02637685

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O(C)c1ccc(cc1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C11H13NO4/c1-7(11(14)15)12-10(13)8-3-5-9(16-2)6-4-8/h3-7H,1-2H3,(H,12,13)(H,14,15)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0409 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -2.16489	SlogP: -0.4366	Reactive groups: 0

Topological Properties
Globularity: 0.0493427	Sterimol/B1: 2.08947	Sterimol/B2: 4.06914	Sterimol/B3: 4.10227
Sterimol/B4: 4.24715	Sterimol/L: 14.6495

Surface and Volume Properties
Accessible surface: 435.498	Positive charged surface: 258.806	Negative charged surface: 176.691	Volume: 207.5
Hydrophobic surface: 289.558	Hydrophilic surface: 145.94

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

search links for this molecule:

Parent related molecule:

MMs02637684
PUBCHEM-ZINC00187600