MMsINC Database Search


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MMsINC code: MMs03090167

Type: Neutral
Formula: C₁₁H₁₄NO₆+

SMILES:

O1C(CO)C(O)C(O)C1[n+]1cc(ccc1)C(O)=O

InChI:

InChI=1/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5611 kcal/mol

Physical Properties
Molecular Weight: 256.234 g/mol	logS: 0.46965	SlogP: -1.6207	Reactive groups: 0

Topological Properties
Globularity: 0.0797339	Sterimol/B1: 2.43089	Sterimol/B2: 2.44847	Sterimol/B3: 3.8053
Sterimol/B4: 6.13024	Sterimol/L: 13.8487

Surface and Volume Properties
Accessible surface: 453.44	Positive charged surface: 318.025	Negative charged surface: 135.415	Volume: 221.5
Hydrophobic surface: 187.794	Hydrophilic surface: 265.646

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

MMs03090168
PUBCHEM-ZINC04096931