MMsINC Database Search


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MMsINC code: MMs00573731

Type: Neutral
Formula: C₁₀H₂₀N₂O₇

SMILES:

OC(C(O)C(O)CO)C(O)C(NC(=O)C)NC(=O)C

InChI:

InChI=1/C10H20N2O7/c1-4(14)11-10(12-5(2)15)9(19)8(18)7(17)6(16)3-13/h6-10,13,16-19H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7752 kcal/mol

Physical Properties
Molecular Weight: 280.277 g/mol	logS: 1.18157	SlogP: -3.9794	Reactive groups: 0

Topological Properties
Globularity: 0.111596	Sterimol/B1: 2.1531	Sterimol/B2: 3.44151	Sterimol/B3: 3.55276
Sterimol/B4: 8.0626	Sterimol/L: 15.2927

Surface and Volume Properties
Accessible surface: 504.043	Positive charged surface: 336.246	Negative charged surface: 167.797	Volume: 248.25
Hydrophobic surface: 251.631	Hydrophilic surface: 252.412

Pharmacophoric Properties
Hydrogen bond donors: 7	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.