MMsINC Database Search


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MMsINC code: MMs00020682

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(Nc1ccc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5912 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.22872	SlogP: 2.26184	Reactive groups: 0

Topological Properties
Globularity: 0.034979	Sterimol/B1: 2.53754	Sterimol/B2: 2.58563	Sterimol/B3: 3.38568
Sterimol/B4: 5.13652	Sterimol/L: 11.9022

Surface and Volume Properties
Accessible surface: 375.33	Positive charged surface: 231.597	Negative charged surface: 143.733	Volume: 175.5
Hydrophobic surface: 333.334	Hydrophilic surface: 41.996

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.