MMsINC Database Search


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MMsINC code: MMs00275643

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OCCCCNc1ccc(cc1)C

InChI:

InChI=1/C11H17NO/c1-10-4-6-11(7-5-10)12-8-2-3-9-13/h4-7,12-13H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0476 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.85626	SlogP: 2.17942	Reactive groups: 0

Topological Properties
Globularity: 0.0185175	Sterimol/B1: 2.37816	Sterimol/B2: 2.51226	Sterimol/B3: 3.12106
Sterimol/B4: 4.60813	Sterimol/L: 15.6413

Surface and Volume Properties
Accessible surface: 439.298	Positive charged surface: 311.807	Negative charged surface: 127.491	Volume: 199.625
Hydrophobic surface: 365.063	Hydrophilic surface: 74.235

Pharmacophoric Properties
Hydrogen bond donors: 2	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.