MMsINC Database Search


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MMsINC code: MMs03332437

Type: Neutral
Formula: C₉H₁₉NO₇

SMILES:

O(C(C(N)CO)C(O)C(O)CO)C(C(O)=O)C

InChI:

InChI=1/C9H19NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h4-8,11-14H,2-3,10H2,1H3,(H,15,16)/t4-,5-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2602 kcal/mol

Physical Properties
Molecular Weight: 253.251 g/mol	logS: 1.06257	SlogP: -3.1216	Reactive groups: 0

Topological Properties
Globularity: 0.212046	Sterimol/B1: 2.90956	Sterimol/B2: 3.38723	Sterimol/B3: 4.07327
Sterimol/B4: 7.17004	Sterimol/L: 11.5657

Surface and Volume Properties
Accessible surface: 450.421	Positive charged surface: 325.496	Negative charged surface: 124.925	Volume: 225.125
Hydrophobic surface: 147.626	Hydrophilic surface: 302.795

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.