MMsINC Database Search


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MMsINC code: MMs00846662

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C)c1ccc(cc1)C(C(=O)C)C#N

InChI:

InChI=1/C11H11NO2/c1-8(13)11(7-12)9-3-5-10(14-2)6-4-9/h3-6,11H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.413 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.06093	SlogP: 1.89138	Reactive groups: 0

Topological Properties
Globularity: 0.0986064	Sterimol/B1: 2.25849	Sterimol/B2: 2.80651	Sterimol/B3: 4.53189
Sterimol/B4: 5.7315	Sterimol/L: 13.0121

Surface and Volume Properties
Accessible surface: 402.728	Positive charged surface: 239.769	Negative charged surface: 162.959	Volume: 190.5
Hydrophobic surface: 299.078	Hydrophilic surface: 103.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.