MMsINC Database Search


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MMsINC code: MMs03253589

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

OC(C#Cc1n(ccc1)C)(C)C

InChI:

InChI=1/C10H13NO/c1-10(2,12)7-6-9-5-4-8-11(9)3/h4-5,8,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3063 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.22871	SlogP: 1.50671	Reactive groups: 0

Topological Properties
Globularity: 0.0654716	Sterimol/B1: 2.63314	Sterimol/B2: 3.1321	Sterimol/B3: 3.47703
Sterimol/B4: 5.45543	Sterimol/L: 11.8069

Surface and Volume Properties
Accessible surface: 399.464	Positive charged surface: 254.941	Negative charged surface: 144.524	Volume: 180.75
Hydrophobic surface: 294.163	Hydrophilic surface: 105.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.