MMsINC Database Search


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MMsINC code: MMs00019548

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C10H13NO/c1-7-4-5-10(6-8(7)2)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)=44.86 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.54217	SlogP: 2.26184	Reactive groups: 0

Topological Properties
Globularity: 0.0306868	Sterimol/B1: 2.49029	Sterimol/B2: 2.61974	Sterimol/B3: 3.06124
Sterimol/B4: 5.16068	Sterimol/L: 11.8939

Surface and Volume Properties
Accessible surface: 379.402	Positive charged surface: 233.242	Negative charged surface: 146.16	Volume: 176.125
Hydrophobic surface: 326.619	Hydrophilic surface: 52.783

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.