MMsINC Database Search


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MMsINC code: MMs03204243

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O=C/1c2c(n(C)c(\C=C\CO)c2CO)C(=O)C\C\1=N/CCO

InChI:

InChI=1/C15H18N2O5/c1-17-11(3-2-5-18)9(8-20)13-14(17)12(21)7-10(15(13)22)16-4-6-19/h2-3,18-20H,4-8H2,1H3/b3-2+,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3183 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -0.93997	SlogP: 0.3509	Reactive groups: 0

Topological Properties
Globularity: 0.0702254	Sterimol/B1: 2.10715	Sterimol/B2: 3.6596	Sterimol/B3: 4.02778
Sterimol/B4: 7.83133	Sterimol/L: 16.5583

Surface and Volume Properties
Accessible surface: 547.579	Positive charged surface: 402.625	Negative charged surface: 144.954	Volume: 278.375
Hydrophobic surface: 284.258	Hydrophilic surface: 263.321

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.