MMsINC Database Search


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MMsINC code: MMs01791182

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

O=C1c2c(N(C)C(=O)C1C(O)=O)cccc2

InChI:

InChI=1/C11H9NO4/c1-12-7-5-3-2-4-6(7)9(13)8(10(12)14)11(15)16/h2-5,8H,1H3,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1428 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.68705	SlogP: 0.5465	Reactive groups: 0

Topological Properties
Globularity: 0.176298	Sterimol/B1: 2.162	Sterimol/B2: 3.4734	Sterimol/B3: 3.62302
Sterimol/B4: 7.24439	Sterimol/L: 10.234

Surface and Volume Properties
Accessible surface: 386.565	Positive charged surface: 218.29	Negative charged surface: 168.275	Volume: 190.625
Hydrophobic surface: 230.35	Hydrophilic surface: 156.215

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

MMs01791183 IBS-ZINC02124990	MMs01791186 IBS-ZINC02124990	MMs01791187 IBS-ZINC02124990
MMs01791184 IBS-ZINC02124990	MMs01791185 IBS-ZINC02124990