MMsINC Database Search


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MMsINC code: MMs02631668

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)N

InChI:

InChI=1/C10H13NO2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8927 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.63077	SlogP: 1.11307	Reactive groups: 0

Topological Properties
Globularity: 0.0656978	Sterimol/B1: 2.62954	Sterimol/B2: 2.72979	Sterimol/B3: 3.54146
Sterimol/B4: 4.65594	Sterimol/L: 14.1726

Surface and Volume Properties
Accessible surface: 400.569	Positive charged surface: 281.661	Negative charged surface: 118.908	Volume: 180.25
Hydrophobic surface: 279.8	Hydrophilic surface: 120.769

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.