MMsINC Database Search


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MMsINC code: MMs02292293

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8288 kcal/mol

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

Topological Properties
Globularity: 0.073898	Sterimol/B1: 2.42783	Sterimol/B2: 2.91055	Sterimol/B3: 3.22799
Sterimol/B4: 5.90311	Sterimol/L: 12.1847

Surface and Volume Properties
Accessible surface: 392.564	Positive charged surface: 243.371	Negative charged surface: 149.193	Volume: 182.25
Hydrophobic surface: 253.675	Hydrophilic surface: 138.889

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.