MMsINC Database Search


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MMsINC code: MMs00014938

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)C(N)(Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7893 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.43432	SlogP: 1.03107	Reactive groups: 0

Topological Properties
Globularity: 0.131713	Sterimol/B1: 2.28829	Sterimol/B2: 2.34895	Sterimol/B3: 4.04613
Sterimol/B4: 5.03907	Sterimol/L: 12.0828

Surface and Volume Properties
Accessible surface: 370.459	Positive charged surface: 218.334	Negative charged surface: 152.125	Volume: 180.75
Hydrophobic surface: 233.73	Hydrophilic surface: 136.729

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.