MMsINC Database Search


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MMsINC code: MMs00602818

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

OC(C(C#N)(C)C)c1ccccc1

InChI:

InChI=1/C11H13NO/c1-11(2,8-12)10(13)9-6-4-3-5-7-9/h3-7,10,13H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.658 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.81873	SlogP: 2.36528	Reactive groups: 0

Topological Properties
Globularity: 0.206089	Sterimol/B1: 2.36584	Sterimol/B2: 2.53664	Sterimol/B3: 4.61501
Sterimol/B4: 4.88531	Sterimol/L: 11.8981

Surface and Volume Properties
Accessible surface: 372.817	Positive charged surface: 197.962	Negative charged surface: 174.855	Volume: 185.625
Hydrophobic surface: 244.975	Hydrophilic surface: 127.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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.