MMsINC Database Search


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MMsINC code: MMs02311541

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O(Cc1ccccc1)CCC#N

InChI:

InChI=1/C10H11NO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.768 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.76037	SlogP: 2.38328	Reactive groups: 0

Topological Properties
Globularity: 0.0772479	Sterimol/B1: 2.46958	Sterimol/B2: 3.61746	Sterimol/B3: 3.6182
Sterimol/B4: 3.62711	Sterimol/L: 14.1218

Surface and Volume Properties
Accessible surface: 396.079	Positive charged surface: 247.907	Negative charged surface: 148.171	Volume: 172.75
Hydrophobic surface: 304.225	Hydrophilic surface: 91.854

Pharmacophoric Properties
Hydrogen bond donors: 0	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.