MMsINC Database Search


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MMsINC code: MMs00577805

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

O=C1N(C)C(=O)N(c2c1cccc2)CC(O)=O

InChI:

InChI=1/C11H10N2O4/c1-12-10(16)7-4-2-3-5-8(7)13(11(12)17)6-9(14)15/h2-5H,6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0152 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -1.72176	SlogP: 0.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0926576	Sterimol/B1: 2.85255	Sterimol/B2: 3.33136	Sterimol/B3: 3.77815
Sterimol/B4: 6.91577	Sterimol/L: 10.3518

Surface and Volume Properties
Accessible surface: 403.946	Positive charged surface: 248.555	Negative charged surface: 155.39	Volume: 202.625
Hydrophobic surface: 245.812	Hydrophilic surface: 158.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00577806
CHEMBLOCK-ZINC04769777