MMsINC Database Search


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MMsINC code: MMs00483096

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OCC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C10H13NO2/c1-8(13)11-10(7-12)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3,(H,11,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9727 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.33583	SlogP: 0.9516	Reactive groups: 0

Topological Properties
Globularity: 0.201431	Sterimol/B1: 2.45616	Sterimol/B2: 3.18909	Sterimol/B3: 4.14943
Sterimol/B4: 5.45659	Sterimol/L: 12.0817

Surface and Volume Properties
Accessible surface: 389.789	Positive charged surface: 251.678	Negative charged surface: 138.111	Volume: 182.25
Hydrophobic surface: 307.786	Hydrophilic surface: 82.003

Pharmacophoric Properties
Hydrogen bond donors: 2	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.