MMsINC Database Search


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MMsINC code: MMs02124515

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

Oc1cc(NC(=O)C2CC2C(O)=O)ccc1

InChI:

InChI=1/C11H11NO4/c13-7-3-1-2-6(4-7)12-10(14)8-5-9(8)11(15)16/h1-4,8-9,13H,5H2,(H,12,14)(H,15,16)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6854 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -1.08443	SlogP: 1.0514	Reactive groups: 0

Topological Properties
Globularity: 0.0430432	Sterimol/B1: 2.89377	Sterimol/B2: 3.21592	Sterimol/B3: 3.4267
Sterimol/B4: 5.39588	Sterimol/L: 14.4294

Surface and Volume Properties
Accessible surface: 438.42	Positive charged surface: 252.598	Negative charged surface: 185.822	Volume: 200.125
Hydrophobic surface: 226.687	Hydrophilic surface: 211.733

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

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

MMs02124516
KEYORGANICS-ZINC04110033