MMsINC Database Search


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MMsINC code: MMs00003457

Type: Neutral
Formula: C₁₄H₁₄N₂O₅

SMILES:

O1c2c(ccc(NC(=O)CC(N)C(O)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C14H14N2O5/c1-7-4-13(18)21-11-5-8(2-3-9(7)11)16-12(17)6-10(15)14(19)20/h2-5,10H,6,15H2,1H3,(H,16,17)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2885 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -2.87261	SlogP: 0.7494	Reactive groups: 0

Topological Properties
Globularity: 0.0399326	Sterimol/B1: 3.29626	Sterimol/B2: 3.33544	Sterimol/B3: 3.34552
Sterimol/B4: 6.28757	Sterimol/L: 16.4577

Surface and Volume Properties
Accessible surface: 506.517	Positive charged surface: 296.747	Negative charged surface: 209.77	Volume: 253.25
Hydrophobic surface: 261.706	Hydrophilic surface: 244.811

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.