MMsINC Database Search


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MMsINC code: MMs02092715

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C(/N2CCCC2)\C)cc1)C

InChI:

InChI=1/C16H20N2O3/c1-12(18-9-3-4-10-18)11-15(19)17-14-7-5-13(6-8-14)16(20)21-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6231 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.9977	SlogP: 2.4113	Reactive groups: 0

Topological Properties
Globularity: 0.0239788	Sterimol/B1: 2.14841	Sterimol/B2: 2.16812	Sterimol/B3: 3.91055
Sterimol/B4: 5.63459	Sterimol/L: 19.1561

Surface and Volume Properties
Accessible surface: 556.818	Positive charged surface: 403.035	Negative charged surface: 153.784	Volume: 288
Hydrophobic surface: 471.057	Hydrophilic surface: 85.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.