MMsINC Database Search


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MMsINC code: MMs00103597

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O=C1N(C(=O)\C=C\c2ccccc2)C(CC1)C(O)=O

InChI:

InChI=1/C14H13NO4/c16-12(8-6-10-4-2-1-3-5-10)15-11(14(18)19)7-9-13(15)17/h1-6,8,11H,7,9H2,(H,18,19)/b8-6+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6388 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.54652	SlogP: 1.302	Reactive groups: 0

Topological Properties
Globularity: 0.020054	Sterimol/B1: 2.91866	Sterimol/B2: 3.10522	Sterimol/B3: 3.73737
Sterimol/B4: 4.93761	Sterimol/L: 14.5242

Surface and Volume Properties
Accessible surface: 478.904	Positive charged surface: 259.916	Negative charged surface: 218.988	Volume: 237.25
Hydrophobic surface: 337.941	Hydrophilic surface: 140.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00103598
ASINEX-ZINC00267675