MMsINC Database Search


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MMsINC code: MMs02228224

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

Oc1c(C=O)c(cnc1C)\C=C\C(O)=O

InChI:

InChI=1/C10H9NO4/c1-6-10(15)8(5-12)7(4-11-6)2-3-9(13)14/h2-5,15H,1H3,(H,13,14)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1755 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -0.55951	SlogP: 1.00592	Reactive groups: 1

Topological Properties
Globularity: 0.0103757	Sterimol/B1: 2.16649	Sterimol/B2: 2.42971	Sterimol/B3: 2.51326
Sterimol/B4: 6.27865	Sterimol/L: 13.1353

Surface and Volume Properties
Accessible surface: 396.672	Positive charged surface: 241.458	Negative charged surface: 155.214	Volume: 184.125
Hydrophobic surface: 190.96	Hydrophilic surface: 205.712

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

MMs02228225
NCID-ZINC01567133