MMsINC Database Search


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MMsINC code: MMs00051009

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)C(=O)Nc1ccc(cc1)C)CC

InChI:

InChI=1/C11H13NO3/c1-3-15-11(14)10(13)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5442 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.79627	SlogP: 1.49662	Reactive groups: 0

Topological Properties
Globularity: 0.0196303	Sterimol/B1: 2.50831	Sterimol/B2: 2.81845	Sterimol/B3: 2.97275
Sterimol/B4: 4.83864	Sterimol/L: 15.6861

Surface and Volume Properties
Accessible surface: 443.738	Positive charged surface: 277.633	Negative charged surface: 166.105	Volume: 201.375
Hydrophobic surface: 324.984	Hydrophilic surface: 118.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.