MMsINC Database Search


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MMsINC code: MMs03397884

Type: Neutral
Formula: C₉H₁₇NO₆

SMILES:

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

InChI:

InChI=1/C9H17NO6/c1-2-7(14)10-5(3-11)8(15)9(16)6(13)4-12/h3,5-6,8-9,12-13,15-16H,2,4H2,1H3,(H,10,14)/t5-,6+,8+,9+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7569 kcal/mol

Physical Properties
Molecular Weight: 235.236 g/mol	logS: 0.80537	SlogP: -2.8449	Reactive groups: 1

Topological Properties
Globularity: 0.09408	Sterimol/B1: 2.30316	Sterimol/B2: 2.64108	Sterimol/B3: 3.69226
Sterimol/B4: 6.68369	Sterimol/L: 13.1384

Surface and Volume Properties
Accessible surface: 440.431	Positive charged surface: 306.132	Negative charged surface: 134.299	Volume: 212
Hydrophobic surface: 201.069	Hydrophilic surface: 239.362

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.