MMsINC Database Search


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MMsINC code: MMs02406567

Type: Neutral
Formula: C₉H₁₈N₂O₅

SMILES:

OC(C(O)C(O)CO)C(O)CN(CC#N)C

InChI:

InChI=1/C9H18N2O5/c1-11(3-2-10)4-6(13)8(15)9(16)7(14)5-12/h6-9,12-16H,3-5H2,1H3/t6-,7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6002 kcal/mol

Physical Properties
Molecular Weight: 234.252 g/mol	logS: 1.1469	SlogP: -3.12232	Reactive groups: 0

Topological Properties
Globularity: 0.0619229	Sterimol/B1: 2.00731	Sterimol/B2: 2.99223	Sterimol/B3: 3.36444
Sterimol/B4: 4.90612	Sterimol/L: 15.93

Surface and Volume Properties
Accessible surface: 450.891	Positive charged surface: 326.345	Negative charged surface: 124.545	Volume: 217.75
Hydrophobic surface: 185.88	Hydrophilic surface: 265.011

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.