MMsINC Database Search


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MMsINC code: MMs01243494

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

OC(=O)c1nccc(N2CCCCC2)c1

InChI:

InChI=1/C11H14N2O2/c14-11(15)10-8-9(4-5-12-10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1108 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.93062	SlogP: 1.7701	Reactive groups: 0

Topological Properties
Globularity: 0.0509754	Sterimol/B1: 2.87314	Sterimol/B2: 2.87656	Sterimol/B3: 3.27285
Sterimol/B4: 5.65399	Sterimol/L: 13.3056

Surface and Volume Properties
Accessible surface: 408.46	Positive charged surface: 295.917	Negative charged surface: 112.543	Volume: 198.375
Hydrophobic surface: 276.855	Hydrophilic surface: 131.605

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

MMs01243495
ENAMINE-ZINC01703858