MMsINC Database Search


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MMsINC code: MMs01725331

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O=C1N(C)C(=O)CC1c1ccccc1

InChI:

InChI=1/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2858 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.77912	SlogP: 1.1589	Reactive groups: 0

Topological Properties
Globularity: 0.153594	Sterimol/B1: 3.10725	Sterimol/B2: 3.25398	Sterimol/B3: 4.28774
Sterimol/B4: 4.67019	Sterimol/L: 11.5746

Surface and Volume Properties
Accessible surface: 383.178	Positive charged surface: 231.614	Negative charged surface: 151.564	Volume: 183.125
Hydrophobic surface: 305.284	Hydrophilic surface: 77.894

Pharmacophoric Properties
Hydrogen bond donors: 0	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.