MMsINC Database Search


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MMsINC code: MMs02710318

Type: Ionized
Formula: C₁₁H₁₂NO₅-

SMILES:

O(CC)c1cc(ccc1OCC(=O)N)C(=O)[O-]

InChI:

InChI=1/C11H13NO5/c1-2-16-9-5-7(11(14)15)3-4-8(9)17-6-10(12)13/h3-5H,2,6H2,1H3,(H2,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8591 kcal/mol

Physical Properties
Molecular Weight: 238.219 g/mol	logS: -2.32126	SlogP: -0.6871	Reactive groups: 0

Topological Properties
Globularity: 0.0235305	Sterimol/B1: 2.38247	Sterimol/B2: 2.38605	Sterimol/B3: 2.39058
Sterimol/B4: 8.75794	Sterimol/L: 13.2538

Surface and Volume Properties
Accessible surface: 450.881	Positive charged surface: 267.135	Negative charged surface: 183.746	Volume: 215.125
Hydrophobic surface: 231.124	Hydrophilic surface: 219.757

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:

MMs02710317
PUBCHEM-ZINC00583297