MMsINC Database Search


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MMsINC code: MMs03913076

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

Oc1ccc(cc1)CC(C#N)C

InChI:

InChI=1/C10H11NO/c1-8(7-11)6-9-2-4-10(12)5-3-9/h2-5,8,12H,6H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5608 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.51902	SlogP: 2.09435	Reactive groups: 0

Topological Properties
Globularity: 0.0981272	Sterimol/B1: 2.34695	Sterimol/B2: 2.44305	Sterimol/B3: 3.88882
Sterimol/B4: 5.00845	Sterimol/L: 12.6176

Surface and Volume Properties
Accessible surface: 364.893	Positive charged surface: 212.787	Negative charged surface: 152.106	Volume: 168.875
Hydrophobic surface: 224.319	Hydrophilic surface: 140.574

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

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Ions/Tautomers related molecules: no related molecules available.