MMsINC Database Search


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MMsINC code: MMs00340706

Type: Neutral
Formula: C₁₇H₂₀N₂O₆

SMILES:

O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NCCO)=C2O)cc1OC

InChI:

InChI=1/C17H20N2O6/c1-4-6-19-11-9-13(25-3)12(24-2)8-10(11)15(21)14(17(19)23)16(22)18-5-7-20/h4,8-9,20-21H,1,5-7H2,2-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8374 kcal/mol

Physical Properties
Molecular Weight: 348.355 g/mol	logS: -2.35989	SlogP: 0.614	Reactive groups: 0

Topological Properties
Globularity: 0.0755144	Sterimol/B1: 2.33616	Sterimol/B2: 3.28206	Sterimol/B3: 4.39785
Sterimol/B4: 11.1617	Sterimol/L: 16.3599

Surface and Volume Properties
Accessible surface: 604.607	Positive charged surface: 443.478	Negative charged surface: 161.128	Volume: 316.75
Hydrophobic surface: 384.95	Hydrophilic surface: 219.657

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.