MMsINC Database Search


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MMsINC code: MMs00093452

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

Oc1ccccc1N1CC(CC1=O)C(O)=O

InChI:

InChI=1/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9085 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -0.90211	SlogP: 0.8297	Reactive groups: 0

Topological Properties
Globularity: 0.120314	Sterimol/B1: 2.42197	Sterimol/B2: 3.28256	Sterimol/B3: 4.4426
Sterimol/B4: 5.36002	Sterimol/L: 13.4414

Surface and Volume Properties
Accessible surface: 416.449	Positive charged surface: 246.666	Negative charged surface: 169.783	Volume: 197.875
Hydrophobic surface: 248.563	Hydrophilic surface: 167.886

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00093453
ASINEX-ZINC00213658