MMsINC Database Search


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MMsINC code: MMs00320634

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)CC)CCO

InChI:

InChI=1/C16H18N2O5/c1-2-15(20)18(3-4-19)8-11-5-10-6-13-14(23-9-22-13)7-12(10)17-16(11)21/h5-7,19H,2-4,8-9H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1714 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.25305	SlogP: 0.9817	Reactive groups: 0

Topological Properties
Globularity: 0.0515989	Sterimol/B1: 2.28531	Sterimol/B2: 3.18038	Sterimol/B3: 3.55318
Sterimol/B4: 7.59689	Sterimol/L: 16.2763

Surface and Volume Properties
Accessible surface: 532.393	Positive charged surface: 387.001	Negative charged surface: 145.392	Volume: 288.25
Hydrophobic surface: 336.401	Hydrophilic surface: 195.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.