MMsINC Database Search


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MMsINC code: MMs02324431

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

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

InChI:

InChI=1/C13H17NO/c1-13(2,9-6-10-14)12(15)11-7-4-3-5-8-11/h3-5,7-8,12,15H,6,9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2766 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.22227	SlogP: 3.14548	Reactive groups: 0

Topological Properties
Globularity: 0.131346	Sterimol/B1: 2.32222	Sterimol/B2: 2.50791	Sterimol/B3: 4.38303
Sterimol/B4: 4.95668	Sterimol/L: 14.2615

Surface and Volume Properties
Accessible surface: 420.644	Positive charged surface: 247.41	Negative charged surface: 173.233	Volume: 218.25
Hydrophobic surface: 279.4	Hydrophilic surface: 141.244

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.