MMsINC Database Search


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MMsINC code: MMs02304550

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

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

InChI:

InChI=1/C11H11NO/c1-2-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1448 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.21232	SlogP: 2.27288	Reactive groups: 1

Topological Properties
Globularity: 0.163464	Sterimol/B1: 2.41883	Sterimol/B2: 3.08311	Sterimol/B3: 4.3632
Sterimol/B4: 5.95257	Sterimol/L: 12.1443

Surface and Volume Properties
Accessible surface: 388.249	Positive charged surface: 218.265	Negative charged surface: 169.983	Volume: 182.625
Hydrophobic surface: 279.83	Hydrophilic surface: 108.419

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.