MMsINC Database Search


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MMsINC code: MMs02248325

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

OC(=O)c1cccc(NC(=O)C)c1C(=O)C

InChI:

InChI=1/C11H11NO4/c1-6(13)10-8(11(15)16)4-3-5-9(10)12-7(2)14/h3-5H,1-2H3,(H,12,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9057 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -1.876	SlogP: 1.5458	Reactive groups: 0

Topological Properties
Globularity: 0.0546016	Sterimol/B1: 2.32968	Sterimol/B2: 2.36758	Sterimol/B3: 4.04908
Sterimol/B4: 7.70003	Sterimol/L: 12.9315

Surface and Volume Properties
Accessible surface: 413.657	Positive charged surface: 236	Negative charged surface: 177.657	Volume: 200.75
Hydrophobic surface: 262.572	Hydrophilic surface: 151.085

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02248326
NCID-ZINC01593957