MMsINC Database Search


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MMsINC code: MMs03952731

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)CCC)cc1

InChI:

InChI=1/C11H13NO4/c1-2-3-10(14)12-9-5-4-7(13)6-8(9)11(15)16/h4-6,13H,2-3H2,1H3,(H,12,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.70573 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -2.17922	SlogP: 0.4943	Reactive groups: 0

Topological Properties
Globularity: 0.0145849	Sterimol/B1: 2.36421	Sterimol/B2: 2.43701	Sterimol/B3: 4.11583
Sterimol/B4: 5.20152	Sterimol/L: 14.5202

Surface and Volume Properties
Accessible surface: 428.02	Positive charged surface: 249.787	Negative charged surface: 178.233	Volume: 204.5
Hydrophobic surface: 248.388	Hydrophilic surface: 179.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03952730
VITASM-ZINC04550982