MMsINC Database Search


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MMsINC code: MMs00840172

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C(N1CCCc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0402 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.87398	SlogP: 1.98567	Reactive groups: 0

Topological Properties
Globularity: 0.060297	Sterimol/B1: 2.8304	Sterimol/B2: 3.09057	Sterimol/B3: 3.33696
Sterimol/B4: 5.65316	Sterimol/L: 10.9698

Surface and Volume Properties
Accessible surface: 367.099	Positive charged surface: 239.834	Negative charged surface: 127.265	Volume: 179.25
Hydrophobic surface: 336.825	Hydrophilic surface: 30.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.