MMsINC Database Search


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MMsINC code: MMs00599133

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=CNC(Cc1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,11,12)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2804 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.81597	SlogP: 1.36357	Reactive groups: 0

Topological Properties
Globularity: 0.175407	Sterimol/B1: 2.83692	Sterimol/B2: 3.1566	Sterimol/B3: 4.00951
Sterimol/B4: 5.31667	Sterimol/L: 11.047

Surface and Volume Properties
Accessible surface: 373.243	Positive charged surface: 238.249	Negative charged surface: 134.994	Volume: 174.5
Hydrophobic surface: 284.502	Hydrophilic surface: 88.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.