MMsINC Database Search


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MMsINC code: MMs02291374

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)C(N)Cc1cc(ccc1)C

InChI:

InChI=1/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8942 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.58103	SlogP: 0.94939	Reactive groups: 0

Topological Properties
Globularity: 0.0695105	Sterimol/B1: 2.33678	Sterimol/B2: 2.89283	Sterimol/B3: 3.17947
Sterimol/B4: 5.96497	Sterimol/L: 11.7501

Surface and Volume Properties
Accessible surface: 386.22	Positive charged surface: 231.93	Negative charged surface: 154.289	Volume: 181.5
Hydrophobic surface: 249.041	Hydrophilic surface: 137.179

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.