MMsINC Database Search


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MMsINC code: MMs02543320

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O(C)c1ccc(cc1)CCC#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7901 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.72958	SlogP: 2.15135	Reactive groups: 0

Topological Properties
Globularity: 0.0526232	Sterimol/B1: 2.58358	Sterimol/B2: 2.98481	Sterimol/B3: 2.98762
Sterimol/B4: 4.53759	Sterimol/L: 14.0557

Surface and Volume Properties
Accessible surface: 382.359	Positive charged surface: 252.833	Negative charged surface: 129.525	Volume: 170
Hydrophobic surface: 289.917	Hydrophilic surface: 92.442

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.