MMsINC Database Search


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MMsINC code: MMs02479527

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

Oc1cc(N(C(=O)C)CN2C(CCC2=O)C(O)=O)ccc1

InChI:

InChI=1/C14H16N2O5/c1-9(17)15(10-3-2-4-11(18)7-10)8-16-12(14(20)21)5-6-13(16)19/h2-4,7,12,18H,5-6,8H2,1H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4554 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -1.12684	SlogP: 0.7782	Reactive groups: 0

Topological Properties
Globularity: 0.196151	Sterimol/B1: 2.28391	Sterimol/B2: 2.35623	Sterimol/B3: 5.09679
Sterimol/B4: 7.47896	Sterimol/L: 12.596

Surface and Volume Properties
Accessible surface: 490.109	Positive charged surface: 301.308	Negative charged surface: 188.801	Volume: 264
Hydrophobic surface: 300.397	Hydrophilic surface: 189.712

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02479528
NCID-ZINC05602028