MMsINC Database Search


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MMsINC code: MMs01432465

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O1CCCC1COc1ccc(cc1)C(=O)N

InChI:

InChI=1/C12H15NO3/c13-12(14)9-3-5-10(6-4-9)16-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2,(H2,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0147 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.3824	SlogP: 1.3433	Reactive groups: 0

Topological Properties
Globularity: 0.0350653	Sterimol/B1: 2.74088	Sterimol/B2: 3.06661	Sterimol/B3: 3.412
Sterimol/B4: 4.89097	Sterimol/L: 14.9296

Surface and Volume Properties
Accessible surface: 447.091	Positive charged surface: 305.195	Negative charged surface: 141.895	Volume: 213.875
Hydrophobic surface: 328.061	Hydrophilic surface: 119.03

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.