MMsINC Database Search


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MMsINC code: MMs02553538

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C\C(O)=O)cc1)C

InChI:

InChI=1/C12H11NO5/c1-18-12(17)8-2-4-9(5-3-8)13-10(14)6-7-11(15)16/h2-7H,1H3,(H,13,14)(H,15,16)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3543 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.47036	SlogP: 1.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0106871	Sterimol/B1: 2.24727	Sterimol/B2: 2.85435	Sterimol/B3: 3.54781
Sterimol/B4: 4.11109	Sterimol/L: 17.8218

Surface and Volume Properties
Accessible surface: 476.549	Positive charged surface: 284.477	Negative charged surface: 192.073	Volume: 223.25
Hydrophobic surface: 286.206	Hydrophilic surface: 190.343

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02553539
OTAVA-ZINC00045722