MMsINC Database Search


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MMsINC code: MMs02254037

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NCC

InChI:

InChI=1/C11H15NO2/c1-3-12-11(13)9-5-7-10(8-6-9)14-4-2/h5-8H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3145 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.23581	SlogP: 1.835	Reactive groups: 0

Topological Properties
Globularity: 0.015822	Sterimol/B1: 2.0289	Sterimol/B2: 2.37481	Sterimol/B3: 2.37567
Sterimol/B4: 5.84363	Sterimol/L: 15.0527

Surface and Volume Properties
Accessible surface: 435.789	Positive charged surface: 294.546	Negative charged surface: 141.244	Volume: 200.125
Hydrophobic surface: 339.518	Hydrophilic surface: 96.271

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.