MMsINC Database Search


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MMsINC code: MMs01607282

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O=C1N(Cc2ccc(cc2)C(OC)=O)C(=O)NC12CCCC2

InChI:

InChI=1/C16H18N2O4/c1-22-13(19)12-6-4-11(5-7-12)10-18-14(20)16(17-15(18)21)8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1669 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.14004	SlogP: 2.1042	Reactive groups: 0

Topological Properties
Globularity: 0.0822857	Sterimol/B1: 2.58775	Sterimol/B2: 3.21267	Sterimol/B3: 3.89328
Sterimol/B4: 6.50623	Sterimol/L: 16.3161

Surface and Volume Properties
Accessible surface: 533.029	Positive charged surface: 366.133	Negative charged surface: 166.895	Volume: 284.625
Hydrophobic surface: 404.348	Hydrophilic surface: 128.681

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.