MMsINC Database Search


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MMsINC code: MMs00103526

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)c1c2CC(CCc2nc2c1cccc2)C

InChI:

InChI=1/C15H15NO2/c1-9-6-7-13-11(8-9)14(15(17)18)10-4-2-3-5-12(10)16-13/h2-5,9H,6-8H2,1H3,(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6727 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.54685	SlogP: 3.05774	Reactive groups: 0

Topological Properties
Globularity: 0.0432801	Sterimol/B1: 2.84632	Sterimol/B2: 3.14305	Sterimol/B3: 4.82224
Sterimol/B4: 5.09198	Sterimol/L: 13.3476

Surface and Volume Properties
Accessible surface: 448.089	Positive charged surface: 277.486	Negative charged surface: 165.796	Volume: 237.125
Hydrophobic surface: 330.111	Hydrophilic surface: 117.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00103527
ASINEX-ZINC00267467