MMsINC Database Search


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MMsINC code: MMs02511169

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

Oc1c2[nH]c(cc2c2c(N(CC2)C(=O)C)c1C(=O)C)C(OCC)=O

InChI:

InChI=1/C17H18N2O5/c1-4-24-17(23)12-7-11-10-5-6-19(9(3)21)15(10)13(8(2)20)16(22)14(11)18-12/h7,18,22H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.827 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -2.77429	SlogP: 2.16177	Reactive groups: 0

Topological Properties
Globularity: 0.0223282	Sterimol/B1: 3.21087	Sterimol/B2: 3.21675	Sterimol/B3: 4.62146
Sterimol/B4: 5.40296	Sterimol/L: 17.6276

Surface and Volume Properties
Accessible surface: 567.601	Positive charged surface: 374.401	Negative charged surface: 187.918	Volume: 299
Hydrophobic surface: 396.472	Hydrophilic surface: 171.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.