MMsINC Database Search


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MMsINC code: MMs03546182

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(=O)C(N)C1Cc2c(C1)cccc2

InChI:

InChI=1/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0783 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.36731	SlogP: 0.81324	Reactive groups: 0

Topological Properties
Globularity: 0.135977	Sterimol/B1: 2.38433	Sterimol/B2: 3.39325	Sterimol/B3: 4.12873
Sterimol/B4: 4.46558	Sterimol/L: 11.6512

Surface and Volume Properties
Accessible surface: 395.505	Positive charged surface: 251.612	Negative charged surface: 143.893	Volume: 187.25
Hydrophobic surface: 258.084	Hydrophilic surface: 137.421

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.