MMsINC Database Search


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MMsINC code: MMs03427649

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(C(NC)c1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-8(12)10(11-2)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0382 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.46409	SlogP: 1.6316	Reactive groups: 0

Topological Properties
Globularity: 0.299614	Sterimol/B1: 2.18364	Sterimol/B2: 3.55394	Sterimol/B3: 3.57041
Sterimol/B4: 7.25464	Sterimol/L: 9.57809

Surface and Volume Properties
Accessible surface: 375.4	Positive charged surface: 249.378	Negative charged surface: 126.022	Volume: 175.75
Hydrophobic surface: 324.829	Hydrophilic surface: 50.571

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.