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MMsINC code: MMs02361054

Type: Tautomer
Formula: C₁₀H₁₁NO₂

SMILES:

O=C(C(C(=O)N)C)c1ccccc1

InChI:

InChI=1/C10H11NO2/c1-7(10(11)13)9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7465 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -2.05204	SlogP: 0.9907	Reactive groups: 0

Topological Properties
Globularity: 0.0877214	Sterimol/B1: 2.17958	Sterimol/B2: 3.18871	Sterimol/B3: 4.08133
Sterimol/B4: 4.5302	Sterimol/L: 12.0711

Surface and Volume Properties
Accessible surface: 375.135	Positive charged surface: 210.355	Negative charged surface: 164.779	Volume: 174.625
Hydrophobic surface: 235.349	Hydrophilic surface: 139.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02361053
NCID-ZINC01747093