MMsINC Database Search


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MMsINC code: MMs02318489

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O1C(=NCC1C)c1ccccc1

InChI:

InChI=1/C10H11NO/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.51 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -2.33743	SlogP: 1.8519	Reactive groups: 0

Topological Properties
Globularity: 0.0715671	Sterimol/B1: 2.22633	Sterimol/B2: 2.86783	Sterimol/B3: 3.89926
Sterimol/B4: 4.50637	Sterimol/L: 11.7995

Surface and Volume Properties
Accessible surface: 368.931	Positive charged surface: 241.637	Negative charged surface: 127.294	Volume: 168.25
Hydrophobic surface: 318.646	Hydrophilic surface: 50.285

Pharmacophoric Properties
Hydrogen bond donors: 0	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.