MMsINC Database Search


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MMsINC code: MMs03267874

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCCC

InChI:

InChI=1/C11H15NO2/c1-3-7-12-11(13)9-5-4-6-10(8-9)14-2/h4-6,8H,3,7H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4951 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.11037	SlogP: 1.835	Reactive groups: 0

Topological Properties
Globularity: 0.0149941	Sterimol/B1: 2.37543	Sterimol/B2: 2.37616	Sterimol/B3: 3.64258
Sterimol/B4: 4.41613	Sterimol/L: 15.5079

Surface and Volume Properties
Accessible surface: 429.992	Positive charged surface: 301.62	Negative charged surface: 128.373	Volume: 202
Hydrophobic surface: 356.157	Hydrophilic surface: 73.835

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.