MMsINC Database Search


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MMsINC code: MMs00469545

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C(NC1CC1c1ccccc1)C

InChI:

InChI=1/C11H13NO/c1-8(13)12-11-7-10(11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,12,13)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3793 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.82501	SlogP: 1.6786	Reactive groups: 0

Topological Properties
Globularity: 0.0965421	Sterimol/B1: 3.12197	Sterimol/B2: 3.27982	Sterimol/B3: 3.83508
Sterimol/B4: 4.48603	Sterimol/L: 13.2917

Surface and Volume Properties
Accessible surface: 404.817	Positive charged surface: 237.046	Negative charged surface: 167.771	Volume: 185.625
Hydrophobic surface: 327.207	Hydrophilic surface: 77.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.