MMsINC Database Search


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MMsINC code: MMs02630357

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C)c1cc(ccc1)CC(C(=O)N)C

InChI:

InChI=1/C11H15NO2/c1-8(11(12)13)6-9-4-3-5-10(7-9)14-2/h3-5,7-8H,6H2,1-2H3,(H2,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5081 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.83254	SlogP: 1.35907	Reactive groups: 0

Topological Properties
Globularity: 0.0752402	Sterimol/B1: 2.19408	Sterimol/B2: 2.30253	Sterimol/B3: 3.79176
Sterimol/B4: 5.71915	Sterimol/L: 13.3409

Surface and Volume Properties
Accessible surface: 410.441	Positive charged surface: 281.539	Negative charged surface: 128.902	Volume: 198.5
Hydrophobic surface: 281.278	Hydrophilic surface: 129.163

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: no related molecules available.