MMsINC Database Search


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MMsINC code: MMs02215297

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=C(C(C#N)C)c1ccccc1

InChI:

InChI=1/C10H9NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8018 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.15085	SlogP: 2.02898	Reactive groups: 0

Topological Properties
Globularity: 0.093189	Sterimol/B1: 2.13867	Sterimol/B2: 3.1673	Sterimol/B3: 4.42312
Sterimol/B4: 4.5542	Sterimol/L: 11.5777

Surface and Volume Properties
Accessible surface: 357.585	Positive charged surface: 180.033	Negative charged surface: 177.552	Volume: 164.5
Hydrophobic surface: 238.368	Hydrophilic surface: 119.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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.