MMsINC Database Search


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MMsINC code: MMs02496702

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1cc2c(CC(CC2=O)C(=O)N)cc1

InChI:

InChI=1/C12H13NO3/c1-16-9-3-2-7-4-8(12(13)15)5-11(14)10(7)6-9/h2-3,6,8H,4-5H2,1H3,(H2,13,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3361 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.841	SlogP: 0.92557	Reactive groups: 0

Topological Properties
Globularity: 0.0307859	Sterimol/B1: 2.71055	Sterimol/B2: 3.1715	Sterimol/B3: 4.00714
Sterimol/B4: 4.61931	Sterimol/L: 14.4403

Surface and Volume Properties
Accessible surface: 419.103	Positive charged surface: 281.078	Negative charged surface: 138.025	Volume: 205.875
Hydrophobic surface: 271.138	Hydrophilic surface: 147.965

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.