MMsINC Database Search


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MMsINC code: MMs02657963

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(CC(=O)Nc1ccccc1)C

InChI:

InChI=1/C10H13NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H,11,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6531 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.59356	SlogP: 1.396	Reactive groups: 0

Topological Properties
Globularity: 0.0492642	Sterimol/B1: 2.71185	Sterimol/B2: 3.53173	Sterimol/B3: 3.86424
Sterimol/B4: 3.8863	Sterimol/L: 13.4476

Surface and Volume Properties
Accessible surface: 398.74	Positive charged surface: 255.009	Negative charged surface: 143.732	Volume: 182.25
Hydrophobic surface: 294.547	Hydrophilic surface: 104.193

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.