MMsINC Database Search


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MMsINC code: MMs00098924

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C1Nc2c(cccc2)C(C)=C1CCC

InChI:

InChI=1/C13H15NO/c1-3-6-11-9(2)10-7-4-5-8-12(10)14-13(11)15/h4-5,7-8H,3,6H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.62 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -3.59298	SlogP: 3.2123	Reactive groups: 0

Topological Properties
Globularity: 0.0496657	Sterimol/B1: 2.44075	Sterimol/B2: 3.31232	Sterimol/B3: 4.13858
Sterimol/B4: 4.43845	Sterimol/L: 13.1838

Surface and Volume Properties
Accessible surface: 415.078	Positive charged surface: 257.47	Negative charged surface: 157.608	Volume: 209
Hydrophobic surface: 329.091	Hydrophilic surface: 85.987

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.