MMsINC Database Search


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MMsINC code: MMs00272890

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

O=C1c2c(N(C(C(O)=O)C)C1=O)cccc2

InChI:

InChI=1/C11H9NO4/c1-6(11(15)16)12-8-5-3-2-4-7(8)9(13)10(12)14/h2-6H,1H3,(H,15,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6034 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -2.25778	SlogP: 0.689	Reactive groups: 0

Topological Properties
Globularity: 0.133683	Sterimol/B1: 2.34817	Sterimol/B2: 3.9457	Sterimol/B3: 5.05143
Sterimol/B4: 5.26044	Sterimol/L: 11.6677

Surface and Volume Properties
Accessible surface: 394.043	Positive charged surface: 203.24	Negative charged surface: 190.803	Volume: 192.375
Hydrophobic surface: 211.785	Hydrophilic surface: 182.258

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

MMs00272891
ASINEX-ZINC02483202