MMsINC Database Search


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MMsINC code: MMs00920286

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C16H18N2O3/c1-11-6-8-18(9-7-11)16(20)13-10-15(21-17-13)12-4-2-3-5-14(12)19/h2-5,10-11,19H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0224 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.52689	SlogP: 2.9193	Reactive groups: 0

Topological Properties
Globularity: 0.0620114	Sterimol/B1: 2.36588	Sterimol/B2: 3.25261	Sterimol/B3: 4.71588
Sterimol/B4: 4.95761	Sterimol/L: 17.2211

Surface and Volume Properties
Accessible surface: 531.689	Positive charged surface: 348.327	Negative charged surface: 183.362	Volume: 274.75
Hydrophobic surface: 414.19	Hydrophilic surface: 117.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.