MMsINC Database Search


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MMsINC code: MMs02212901

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C(NC1CCc2c1cccc2)C

InChI:

InChI=1/C11H13NO/c1-8(13)12-11-7-6-9-4-2-3-5-10(9)11/h2-5,11H,6-7H2,1H3,(H,12,13)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0683 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.92401	SlogP: 1.90547	Reactive groups: 0

Topological Properties
Globularity: 0.148647	Sterimol/B1: 2.47652	Sterimol/B2: 3.83768	Sterimol/B3: 4.09072
Sterimol/B4: 5.07178	Sterimol/L: 11.1839

Surface and Volume Properties
Accessible surface: 384.033	Positive charged surface: 242.356	Negative charged surface: 141.678	Volume: 183.5
Hydrophobic surface: 342.566	Hydrophilic surface: 41.467

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.