MMsINC Database Search


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MMsINC code: MMs02435319

Type: Neutral
Formula: C₈H₁₇NO₆

SMILES:

OC(C(O)C(O)CO)C(O)CNC(=O)C

InChI:

InChI=1/C8H17NO6/c1-4(11)9-2-5(12)7(14)8(15)6(13)3-10/h5-8,10,12-15H,2-3H2,1H3,(H,9,11)/t5-,6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8032 kcal/mol

Physical Properties
Molecular Weight: 223.225 g/mol	logS: 1.24223	SlogP: -3.4416	Reactive groups: 0

Topological Properties
Globularity: 0.0579277	Sterimol/B1: 3.12748	Sterimol/B2: 3.19088	Sterimol/B3: 3.24495
Sterimol/B4: 3.81022	Sterimol/L: 15.5626

Surface and Volume Properties
Accessible surface: 433.508	Positive charged surface: 302.322	Negative charged surface: 131.186	Volume: 200.25
Hydrophobic surface: 198.41	Hydrophilic surface: 235.098

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.