MMsINC Database Search


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MMsINC code: MMs02417875

Type: Ionized
Formula: C₁₄H₁₄NO₇-

SMILES:

O1C(C(=O)[O-])C(O)C(O)C(O)C1OC(C#N)c1ccccc1

InChI:

InChI=1/C14H15NO7/c15-6-8(7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,8-12,14,16-18H,(H,19,20)/p-1/t8-,9-,10+,11-,12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3056 kcal/mol

Physical Properties
Molecular Weight: 308.266 g/mol	logS: -1.69933	SlogP: -2.07912	Reactive groups: 0

Topological Properties
Globularity: 0.192712	Sterimol/B1: 2.76094	Sterimol/B2: 3.75695	Sterimol/B3: 4.81802
Sterimol/B4: 6.63623	Sterimol/L: 11.9454

Surface and Volume Properties
Accessible surface: 483.222	Positive charged surface: 250.947	Negative charged surface: 232.275	Volume: 264.75
Hydrophobic surface: 238.572	Hydrophilic surface: 244.65

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 6

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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Parent related molecule:

MMs02417874
NCID-ZINC04946199