MMsINC Database Search


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MMsINC code: MMs00134781

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O=C1C(C(=O)C)C(N(C)C1=O)c1ccccc1

InChI:

InChI=1/C13H13NO3/c1-8(15)10-11(9-6-4-3-5-7-9)14(2)13(17)12(10)16/h3-7,10-11H,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1622 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.0004	SlogP: 1.0695	Reactive groups: 0

Topological Properties
Globularity: 0.22141	Sterimol/B1: 2.32161	Sterimol/B2: 3.48834	Sterimol/B3: 3.71258
Sterimol/B4: 7.09852	Sterimol/L: 11.6033

Surface and Volume Properties
Accessible surface: 429.538	Positive charged surface: 243.663	Negative charged surface: 185.875	Volume: 219.875
Hydrophobic surface: 319.563	Hydrophilic surface: 109.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00134784
ASINEX-ZINC00435589