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MMsINC code: MMs02301270

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)c1ccccc1)CC(N)CC

InChI:

InChI=1/C11H15NO2/c1-2-10(12)8-14-11(13)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1332 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.98695	SlogP: 1.5807	Reactive groups: 0

Topological Properties
Globularity: 0.0351965	Sterimol/B1: 2.42079	Sterimol/B2: 3.58785	Sterimol/B3: 3.62663
Sterimol/B4: 4.45759	Sterimol/L: 14.7518

Surface and Volume Properties
Accessible surface: 429.898	Positive charged surface: 281.784	Negative charged surface: 148.114	Volume: 202.875
Hydrophobic surface: 321.798	Hydrophilic surface: 108.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02301271
NCID-ZINC01665101