MMsINC Database Search


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MMsINC code: MMs03316323

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)CCC(=O)Nc1ccccc1)CC

InChI:

InChI=1/C12H15NO3/c1-2-16-12(15)9-8-11(14)13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8186 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.08619	SlogP: 1.9684	Reactive groups: 1

Topological Properties
Globularity: 0.0184853	Sterimol/B1: 2.51411	Sterimol/B2: 3.13536	Sterimol/B3: 3.3594
Sterimol/B4: 4.407	Sterimol/L: 17.1032

Surface and Volume Properties
Accessible surface: 475.465	Positive charged surface: 313.344	Negative charged surface: 162.121	Volume: 218.75
Hydrophobic surface: 365.659	Hydrophilic surface: 109.806

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.