MMsINC Database Search


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MMsINC code: MMs03168098

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(Cc1ccccc1)C(=O)C(N)CC

InChI:

InChI=1/C11H15NO2/c1-2-10(12)11(13)14-8-9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6774 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.98695	SlogP: 1.7335	Reactive groups: 0

Topological Properties
Globularity: 0.0875067	Sterimol/B1: 2.46221	Sterimol/B2: 2.72062	Sterimol/B3: 4.05609
Sterimol/B4: 5.08036	Sterimol/L: 13.4773

Surface and Volume Properties
Accessible surface: 439.544	Positive charged surface: 283.884	Negative charged surface: 155.661	Volume: 200.25
Hydrophobic surface: 326.436	Hydrophilic surface: 113.108

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.