MMsINC Database Search


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MMsINC code: MMs01644268

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(C(N)Cc1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.581 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.44998	SlogP: 1.14537	Reactive groups: 0

Topological Properties
Globularity: 0.0728451	Sterimol/B1: 2.98191	Sterimol/B2: 3.00987	Sterimol/B3: 3.05535
Sterimol/B4: 4.60185	Sterimol/L: 12.2166

Surface and Volume Properties
Accessible surface: 369.208	Positive charged surface: 215.937	Negative charged surface: 153.271	Volume: 174.875
Hydrophobic surface: 289.127	Hydrophilic surface: 80.081

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

MMs01644269
ENAMINE-ZINC05883734