MMsINC Database Search


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MMsINC code: MMs02865486

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=CNC(CC)c1ccccc1

InChI:

InChI=1/C10H13NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,11,12)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5811 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.95627	SlogP: 1.9792	Reactive groups: 0

Topological Properties
Globularity: 0.159645	Sterimol/B1: 2.379	Sterimol/B2: 2.52581	Sterimol/B3: 4.05914
Sterimol/B4: 4.79643	Sterimol/L: 10.8878

Surface and Volume Properties
Accessible surface: 365.818	Positive charged surface: 237.449	Negative charged surface: 128.368	Volume: 175
Hydrophobic surface: 283.955	Hydrophilic surface: 81.863

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.