MMsINC Database Search


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MMsINC code: MMs01732716

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(CCC)(C(=O)N)c1ccccc1

InChI:

InChI=1/C11H15NO2/c1-2-8-11(14,10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5049 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.47866	SlogP: 1.4711	Reactive groups: 0

Topological Properties
Globularity: 0.215876	Sterimol/B1: 2.96293	Sterimol/B2: 3.06305	Sterimol/B3: 4.91036
Sterimol/B4: 5.39247	Sterimol/L: 12.3862

Surface and Volume Properties
Accessible surface: 399.631	Positive charged surface: 247.91	Negative charged surface: 151.721	Volume: 194.875
Hydrophobic surface: 266.321	Hydrophilic surface: 133.31

Pharmacophoric Properties
Hydrogen bond donors: 2	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.