MMsINC Database Search


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MMsINC code: MMs00042202

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C1CCCc2n(c3c(c12)cccc3)C

InChI:

InChI=1/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6217 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.29418	SlogP: 3.05647	Reactive groups: 0

Topological Properties
Globularity: 0.0435012	Sterimol/B1: 1.969	Sterimol/B2: 2.68228	Sterimol/B3: 3.1054
Sterimol/B4: 7.50087	Sterimol/L: 11.8901

Surface and Volume Properties
Accessible surface: 396.75	Positive charged surface: 262.893	Negative charged surface: 128.297	Volume: 202.125
Hydrophobic surface: 355.074	Hydrophilic surface: 41.676

Pharmacophoric Properties
Hydrogen bond donors: 0	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.