MMsINC Database Search


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MMsINC code: MMs01743866

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C1CCCCC1c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H15NO/c16-14-8-4-2-6-11(14)12-9-15-13-7-3-1-5-10(12)13/h1,3,5,7,9,11,15H,2,4,6,8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0141 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.86524	SlogP: 3.3946	Reactive groups: 0

Topological Properties
Globularity: 0.105377	Sterimol/B1: 2.50162	Sterimol/B2: 3.68407	Sterimol/B3: 3.74289
Sterimol/B4: 5.98862	Sterimol/L: 13.3673

Surface and Volume Properties
Accessible surface: 427.982	Positive charged surface: 266.937	Negative charged surface: 156.036	Volume: 218.25
Hydrophobic surface: 354.742	Hydrophilic surface: 73.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.