MMsINC Database Search


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MMsINC code: MMs02362015

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(N)CCCCc1ccccc1

InChI:

InChI=1/C11H15NO/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9808 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.61083	SlogP: 1.88467	Reactive groups: 0

Topological Properties
Globularity: 0.0704557	Sterimol/B1: 2.3317	Sterimol/B2: 3.61744	Sterimol/B3: 3.61849
Sterimol/B4: 3.83155	Sterimol/L: 14.5374

Surface and Volume Properties
Accessible surface: 418.429	Positive charged surface: 275.759	Negative charged surface: 142.671	Volume: 192.25
Hydrophobic surface: 308.434	Hydrophilic surface: 109.995

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.