MMsINC Database Search


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MMsINC code: MMs03329564

Type: Neutral
Formula: C₈H₁₁NO₆

SMILES:

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

InChI:

InChI=1/C8H11NO6/c1-4(10)2-6(11)9-5(8(14)15)3-7(12)13/h5H,2-3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/t5-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4853 kcal/mol

Physical Properties
Molecular Weight: 217.177 g/mol	logS: 0.14266	SlogP: -0.9904	Reactive groups: 1

Topological Properties
Globularity: 0.0682169	Sterimol/B1: 2.90089	Sterimol/B2: 3.21055	Sterimol/B3: 4.62272
Sterimol/B4: 5.09406	Sterimol/L: 12.1724

Surface and Volume Properties
Accessible surface: 410.595	Positive charged surface: 247.164	Negative charged surface: 163.43	Volume: 184.625
Hydrophobic surface: 167.875	Hydrophilic surface: 242.72

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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