MMsINC Database Search


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MMsINC code: MMs02625796

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(C#C)C(=O)NC1=O

InChI:

InChI=1/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6141 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -1.2042	SlogP: -1.47649	Reactive groups: 0

Topological Properties
Globularity: 0.0630447	Sterimol/B1: 2.40871	Sterimol/B2: 2.66891	Sterimol/B3: 3.57612
Sterimol/B4: 7.51719	Sterimol/L: 12.217

Surface and Volume Properties
Accessible surface: 457.858	Positive charged surface: 266.666	Negative charged surface: 191.193	Volume: 220
Hydrophobic surface: 242.88	Hydrophilic surface: 214.978

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.