MMsINC Database Search


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MMsINC code: MMs03140326

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C(CC(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H15NO/c1-9(2)7-13(15)11-8-14-12-6-4-3-5-10(11)12/h3-6,8-9,14H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4944 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -3.21926	SlogP: 3.3967	Reactive groups: 0

Topological Properties
Globularity: 0.0363577	Sterimol/B1: 2.4071	Sterimol/B2: 2.88216	Sterimol/B3: 3.59375
Sterimol/B4: 5.57523	Sterimol/L: 13.9436

Surface and Volume Properties
Accessible surface: 427.927	Positive charged surface: 259.817	Negative charged surface: 162.414	Volume: 211.875
Hydrophobic surface: 322.274	Hydrophilic surface: 105.653

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.