MMsINC Database Search


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MMsINC code: MMs03469183

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

Oc1cc(ccc1)CNCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4104 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.80763	SlogP: 2.5483	Reactive groups: 0

Topological Properties
Globularity: 0.0652984	Sterimol/B1: 2.15146	Sterimol/B2: 3.70361	Sterimol/B3: 4.05684
Sterimol/B4: 4.11658	Sterimol/L: 14.6613

Surface and Volume Properties
Accessible surface: 438.5	Positive charged surface: 309.991	Negative charged surface: 128.508	Volume: 201.375
Hydrophobic surface: 341.854	Hydrophilic surface: 96.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03469184
PUBCHEM-ZINC05973586