MMsINC Database Search


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MMsINC code: MMs00434172

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O(CC#C)c1ccc(cc1)\C=C\1/NC(=O)N(CC(OC)=O)C/1=O

InChI:

InChI=1/C16H14N2O5/c1-3-8-23-12-6-4-11(5-7-12)9-13-15(20)18(16(21)17-13)10-14(19)22-2/h1,4-7,9H,8,10H2,2H3,(H,17,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9238 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -3.75096	SlogP: 0.764308	Reactive groups: 1

Topological Properties
Globularity: 0.0391592	Sterimol/B1: 2.27437	Sterimol/B2: 2.33593	Sterimol/B3: 3.99916
Sterimol/B4: 8.64159	Sterimol/L: 16.1307

Surface and Volume Properties
Accessible surface: 569.4	Positive charged surface: 337.883	Negative charged surface: 231.516	Volume: 287
Hydrophobic surface: 394.422	Hydrophilic surface: 174.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.