MMsINC Database Search


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MMsINC code: MMs03551580

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

Oc1ccc(cc1NC(=O)\C=C/C(O)=O)C

InChI:

InChI=1/C11H11NO4/c1-7-2-3-9(13)8(6-7)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2398 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -2.2006	SlogP: 1.27992	Reactive groups: 0

Topological Properties
Globularity: 0.0223896	Sterimol/B1: 1.969	Sterimol/B2: 2.55784	Sterimol/B3: 2.64429
Sterimol/B4: 7.34433	Sterimol/L: 12.276

Surface and Volume Properties
Accessible surface: 427.612	Positive charged surface: 250.074	Negative charged surface: 177.539	Volume: 200.375
Hydrophobic surface: 257.506	Hydrophilic surface: 170.106

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03551581
PUBCHEM-ZINC06130913