MMsINC Database Search


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MMsINC code: MMs02284207

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(CC(O)CC#N)c1ccccc1

InChI:

InChI=1/C10H11NO2/c11-7-6-9(12)8-13-10-4-2-1-3-5-10/h1-5,9,12H,6,8H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5173 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.49201	SlogP: 1.33998	Reactive groups: 0

Topological Properties
Globularity: 0.0417439	Sterimol/B1: 2.51139	Sterimol/B2: 3.16931	Sterimol/B3: 3.46485
Sterimol/B4: 4.30262	Sterimol/L: 14.1937

Surface and Volume Properties
Accessible surface: 401.041	Positive charged surface: 235.798	Negative charged surface: 165.244	Volume: 178.375
Hydrophobic surface: 272.543	Hydrophilic surface: 128.498

Pharmacophoric Properties
Hydrogen bond donors: 1	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.