MMsINC Database Search


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MMsINC code: MMs00434103

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O(C)c1ccc(cc1C)\C=C/1\NC(=O)N(CC(OC)=O)C\1=O

InChI:

InChI=1/C15H16N2O5/c1-9-6-10(4-5-12(9)21-2)7-11-14(19)17(15(20)16-11)8-13(18)22-3/h4-7H,8H2,1-3H3,(H,16,20)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5159 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.99278	SlogP: 1.06932	Reactive groups: 1

Topological Properties
Globularity: 0.0461944	Sterimol/B1: 2.94413	Sterimol/B2: 3.40565	Sterimol/B3: 4.24357
Sterimol/B4: 6.16454	Sterimol/L: 15.0667

Surface and Volume Properties
Accessible surface: 549.182	Positive charged surface: 395.719	Negative charged surface: 153.463	Volume: 278.375
Hydrophobic surface: 404.203	Hydrophilic surface: 144.979

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.