MMsINC Database Search


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MMsINC code: MMs01222723

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(NCc1ccccc1)C

InChI:

InChI=1/C9H11NO/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3696 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.53837	SlogP: 1.5891	Reactive groups: 0

Topological Properties
Globularity: 0.108197	Sterimol/B1: 2.10209	Sterimol/B2: 3.61716	Sterimol/B3: 3.62113
Sterimol/B4: 4.02732	Sterimol/L: 12.2267

Surface and Volume Properties
Accessible surface: 366.533	Positive charged surface: 218.918	Negative charged surface: 147.615	Volume: 159.375
Hydrophobic surface: 306.766	Hydrophilic surface: 59.767

Pharmacophoric Properties
Hydrogen bond donors: 1	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.