MMsINC Database Search


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MMsINC code: MMs01535038

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C12H13NO2/c1-9(14)10-4-6-11(7-5-10)13-8-2-3-12(13)15/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3005 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.02578	SlogP: 2.016	Reactive groups: 0

Topological Properties
Globularity: 0.024243	Sterimol/B1: 2.715	Sterimol/B2: 2.84287	Sterimol/B3: 3.45261
Sterimol/B4: 4.6353	Sterimol/L: 13.6405

Surface and Volume Properties
Accessible surface: 411.034	Positive charged surface: 252.56	Negative charged surface: 158.473	Volume: 200.25
Hydrophobic surface: 334.317	Hydrophilic surface: 76.717

Pharmacophoric Properties
Hydrogen bond donors: 0	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.