MMsINC Database Search


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MMsINC code: MMs00303884

Type: Ionized
Formula: C₁₁H₁₀NO₅-

SMILES:

O1CCOc2c1cc(cc2)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C11H11NO5/c13-10(14)6-12-11(15)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5H,3-4,6H2,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.956 kcal/mol

Physical Properties
Molecular Weight: 236.203 g/mol	logS: -2.0369	SlogP: -1.0625	Reactive groups: 0

Topological Properties
Globularity: 0.0301151	Sterimol/B1: 2.097	Sterimol/B2: 3.10462	Sterimol/B3: 3.6593
Sterimol/B4: 4.90718	Sterimol/L: 14.9399

Surface and Volume Properties
Accessible surface: 430.133	Positive charged surface: 262.946	Negative charged surface: 167.187	Volume: 202.375
Hydrophobic surface: 271.604	Hydrophilic surface: 158.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00303883
ASINEX-ZINC04104076