MMsINC Database Search


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MMsINC code: MMs02234123

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

Oc1cc(ccc1O)\C=C\C(=O)NCC(O)=O

InChI:

InChI=1/C11H11NO5/c13-8-3-1-7(5-9(8)14)2-4-10(15)12-6-11(16)17/h1-5,13-14H,6H2,(H,12,15)(H,16,17)/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2163 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.30877	SlogP: 0.3118	Reactive groups: 0

Topological Properties
Globularity: 0.00620057	Sterimol/B1: 2.23373	Sterimol/B2: 2.5159	Sterimol/B3: 3.11053
Sterimol/B4: 4.77616	Sterimol/L: 16.0248

Surface and Volume Properties
Accessible surface: 455.547	Positive charged surface: 262.414	Negative charged surface: 193.133	Volume: 208.375
Hydrophobic surface: 201.002	Hydrophilic surface: 254.545

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02234124
NCID-ZINC01575233