MMsINC Database Search


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MMsINC code: MMs01732166

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(CC)c1ccc(cc1)C1CC(=O)NC1=O

InChI:

InChI=1/C12H13NO3/c1-2-16-9-5-3-8(4-6-9)10-7-11(14)13-12(10)15/h3-6,10H,2,7H2,1H3,(H,13,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7727 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.2627	SlogP: 1.2154	Reactive groups: 0

Topological Properties
Globularity: 0.0715174	Sterimol/B1: 3.21398	Sterimol/B2: 3.27788	Sterimol/B3: 4.19434
Sterimol/B4: 4.79808	Sterimol/L: 13.4792

Surface and Volume Properties
Accessible surface: 434.501	Positive charged surface: 262.749	Negative charged surface: 171.752	Volume: 207.875
Hydrophobic surface: 277.457	Hydrophilic surface: 157.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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.