MMsINC Database Search


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MMsINC code: MMs02379743

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C1CCCCC1c1ccncc1

InChI:

InChI=1/C11H13NO/c13-11-4-2-1-3-10(11)9-5-7-12-8-6-9/h5-8,10H,1-4H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3284 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.3172	SlogP: 2.3083	Reactive groups: 0

Topological Properties
Globularity: 0.182894	Sterimol/B1: 2.48255	Sterimol/B2: 3.25842	Sterimol/B3: 3.85704
Sterimol/B4: 4.97023	Sterimol/L: 11.3808

Surface and Volume Properties
Accessible surface: 367.122	Positive charged surface: 276.005	Negative charged surface: 91.1178	Volume: 180.875
Hydrophobic surface: 319.573	Hydrophilic surface: 47.549

Pharmacophoric Properties
Hydrogen bond donors: 0	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.