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MMsINC code: MMs02224494

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OCC(C(=O)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C11H13NO3/c1-8(14)10(7-13)11(15)12-9-5-3-2-4-6-9/h2-6,10,13H,7H2,1H3,(H,12,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9705 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.47962	SlogP: 0.8226	Reactive groups: 0

Topological Properties
Globularity: 0.0385795	Sterimol/B1: 2.62323	Sterimol/B2: 2.91281	Sterimol/B3: 3.25339
Sterimol/B4: 5.80742	Sterimol/L: 13.3988

Surface and Volume Properties
Accessible surface: 422.535	Positive charged surface: 261.621	Negative charged surface: 160.914	Volume: 199.875
Hydrophobic surface: 319.828	Hydrophilic surface: 102.707

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02224497 NCID-ZINC01562585	MMs02224498 NCID-ZINC01562585	MMs02224495 NCID-ZINC01562585
MMs02224496 NCID-ZINC01562585