MMsINC Database Search


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MMsINC code: MMs00340693

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C17H20N2O5/c1-5-7-19-11-9-13(24-4)12(23-3)8-10(11)15(20)14(17(19)22)16(21)18-6-2/h5,8-9,20H,1,6-7H2,2-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5462 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.88964	SlogP: 1.6416	Reactive groups: 0

Topological Properties
Globularity: 0.0663468	Sterimol/B1: 2.37319	Sterimol/B2: 4.71765	Sterimol/B3: 6.04856
Sterimol/B4: 7.35871	Sterimol/L: 16.383

Surface and Volume Properties
Accessible surface: 593.57	Positive charged surface: 429.542	Negative charged surface: 164.028	Volume: 310.875
Hydrophobic surface: 399.464	Hydrophilic surface: 194.106

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.