MMsINC Database Search


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MMsINC code: MMs02196243

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

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

InChI:

InChI=1/C11H11NO/c1-9(13)11(7-8-12)10-5-3-2-4-6-10/h2-6,11H,7H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4414 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -1.89247	SlogP: 2.27288	Reactive groups: 0

Topological Properties
Globularity: 0.205825	Sterimol/B1: 2.51322	Sterimol/B2: 2.76813	Sterimol/B3: 4.14934
Sterimol/B4: 4.8413	Sterimol/L: 11.7404

Surface and Volume Properties
Accessible surface: 380.805	Positive charged surface: 211.947	Negative charged surface: 168.858	Volume: 180.625
Hydrophobic surface: 286.437	Hydrophilic surface: 94.368

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.