MMsINC Database Search


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MMsINC code: MMs02257414

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O=C1NC(=O)CC(C1)c1ccccc1

InChI:

InChI=1/C11H11NO2/c13-10-6-9(7-11(14)12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5833 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.76703	SlogP: 1.2068	Reactive groups: 0

Topological Properties
Globularity: 0.175479	Sterimol/B1: 3.55517	Sterimol/B2: 3.91196	Sterimol/B3: 3.96652
Sterimol/B4: 3.99894	Sterimol/L: 11.8039

Surface and Volume Properties
Accessible surface: 381.92	Positive charged surface: 211.21	Negative charged surface: 170.709	Volume: 182
Hydrophobic surface: 252.625	Hydrophilic surface: 129.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.