MMsINC Database Search


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MMsINC code: MMs03079991

Type: Neutral
Formula: C₉H₁₄N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CCNC1=O

InChI:

InChI=1/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4428 kcal/mol

Physical Properties
Molecular Weight: 230.22 g/mol	logS: 0.51566	SlogP: -2.0357	Reactive groups: 0

Topological Properties
Globularity: 0.0911117	Sterimol/B1: 3.1623	Sterimol/B2: 3.51755	Sterimol/B3: 3.60475
Sterimol/B4: 5.56001	Sterimol/L: 11.8019

Surface and Volume Properties
Accessible surface: 414.541	Positive charged surface: 308.084	Negative charged surface: 106.457	Volume: 199
Hydrophobic surface: 187.004	Hydrophilic surface: 227.537

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.