MMsINC Database Search


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MMsINC code: MMs02690792

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C11H13NO2/c1-3-11(14)12-10-6-4-5-9(7-10)8(2)13/h4-7H,3H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1754 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.10837	SlogP: 2.2377	Reactive groups: 0

Topological Properties
Globularity: 0.0283712	Sterimol/B1: 2.56296	Sterimol/B2: 3.0375	Sterimol/B3: 3.13064
Sterimol/B4: 5.86186	Sterimol/L: 13.0504

Surface and Volume Properties
Accessible surface: 416.171	Positive charged surface: 256.454	Negative charged surface: 159.717	Volume: 192.75
Hydrophobic surface: 310.391	Hydrophilic surface: 105.78

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.