MMsINC Database Search


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MMsINC code: MMs02201910

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O=C1c2c(N(C(CC(=O)C)C)C1=O)cccc2

InChI:

InChI=1/C13H13NO3/c1-8(7-9(2)15)14-11-6-4-3-5-10(11)12(16)13(14)17/h3-6,8H,7H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1995 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.48257	SlogP: 1.5835	Reactive groups: 1

Topological Properties
Globularity: 0.282687	Sterimol/B1: 2.00278	Sterimol/B2: 2.60019	Sterimol/B3: 5.89137
Sterimol/B4: 6.81156	Sterimol/L: 11.7069

Surface and Volume Properties
Accessible surface: 433.515	Positive charged surface: 249.27	Negative charged surface: 184.246	Volume: 220.5
Hydrophobic surface: 313.898	Hydrophilic surface: 119.617

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.