MMsINC Database Search


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MMsINC code: MMs03263549

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)c1cc(N)c(cc1)C)C(C)C

InChI:

InChI=1/C11H15NO2/c1-7(2)14-11(13)9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5952 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.30238	SlogP: 2.14242	Reactive groups: 0

Topological Properties
Globularity: 0.0482056	Sterimol/B1: 3.03771	Sterimol/B2: 3.11221	Sterimol/B3: 3.47991
Sterimol/B4: 4.95879	Sterimol/L: 13.3211

Surface and Volume Properties
Accessible surface: 429.839	Positive charged surface: 280.756	Negative charged surface: 149.083	Volume: 198.75
Hydrophobic surface: 306.738	Hydrophilic surface: 123.101

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.