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MMsINC code: MMs02813293

Type: Neutral
Formula: C₉H₁₃NO₆

SMILES:

OC(=O)C(NC(=O)CCC(O)=O)CCC=O

InChI:

InChI=1/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2545 kcal/mol

Physical Properties
Molecular Weight: 231.204 g/mol	logS: 0.36513	SlogP: -0.6003	Reactive groups: 1

Topological Properties
Globularity: 0.0639734	Sterimol/B1: 2.61998	Sterimol/B2: 3.05842	Sterimol/B3: 3.3003
Sterimol/B4: 6.60509	Sterimol/L: 14.164

Surface and Volume Properties
Accessible surface: 446.507	Positive charged surface: 278.57	Negative charged surface: 167.936	Volume: 202.25
Hydrophobic surface: 161.655	Hydrophilic surface: 284.852

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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Ions/Tautomers related molecules

MMs02813294
PUBCHEM-ZINC01530297