MMsINC Database Search


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MMsINC code: MMs00311041

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NCCC)c1ccccc1C

InChI:

InChI=1/C11H15NO/c1-3-8-12-11(13)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7018 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.53391	SlogP: 2.13482	Reactive groups: 0

Topological Properties
Globularity: 0.0226442	Sterimol/B1: 2.46197	Sterimol/B2: 2.49899	Sterimol/B3: 4.10927
Sterimol/B4: 4.6934	Sterimol/L: 13.4349

Surface and Volume Properties
Accessible surface: 408.904	Positive charged surface: 270.592	Negative charged surface: 138.312	Volume: 192.75
Hydrophobic surface: 354.339	Hydrophilic surface: 54.565

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.