MMsINC Database Search


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MMsINC code: MMs00055369

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

OCCCCn1c2c(cccc2)cc1

InChI:

InChI=1/C12H15NO/c14-10-4-3-8-13-9-7-11-5-1-2-6-12(11)13/h1-2,5-7,9,14H,3-4,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7664 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -1.76979	SlogP: 2.6802	Reactive groups: 0

Topological Properties
Globularity: 0.068389	Sterimol/B1: 2.62624	Sterimol/B2: 3.21046	Sterimol/B3: 3.5613
Sterimol/B4: 5.98787	Sterimol/L: 13.5085

Surface and Volume Properties
Accessible surface: 427.299	Positive charged surface: 275.714	Negative charged surface: 145.742	Volume: 204.25
Hydrophobic surface: 357.144	Hydrophilic surface: 70.155

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.