MMsINC Database Search


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MMsINC code: MMs02360155

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

Oc1cc(C)c(cc1)CCC#N

InChI:

InChI=1/C10H11NO/c1-8-7-10(12)5-4-9(8)3-2-6-11/h4-5,7,12H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3066 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.79117	SlogP: 2.15677	Reactive groups: 0

Topological Properties
Globularity: 0.0763143	Sterimol/B1: 2.30394	Sterimol/B2: 2.55274	Sterimol/B3: 2.91236
Sterimol/B4: 6.09472	Sterimol/L: 12.6712

Surface and Volume Properties
Accessible surface: 366.998	Positive charged surface: 217.177	Negative charged surface: 149.821	Volume: 167.625
Hydrophobic surface: 234.872	Hydrophilic surface: 132.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.