MMsINC Database Search


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MMsINC code: MMs01475457

Type: Neutral
Formula: C₂₀H₂₁NO₈

SMILES:

O(C)c1cc(C(OC(C(=O)c2ccc(OCC)cc2)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H21NO8/c1-5-28-14-8-6-13(7-9-14)19(22)12(2)29-20(23)15-10-17(26-3)18(27-4)11-16(15)21(24)25/h6-12H,5H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.411 kcal/mol

Physical Properties
Molecular Weight: 403.387 g/mol	logS: -5.46165	SlogP: 3.4389	Reactive groups: 0

Topological Properties
Globularity: 0.0431242	Sterimol/B1: 3.42324	Sterimol/B2: 4.65953	Sterimol/B3: 4.66872
Sterimol/B4: 6.38114	Sterimol/L: 21.0149

Surface and Volume Properties
Accessible surface: 678.753	Positive charged surface: 429.201	Negative charged surface: 249.553	Volume: 363.25
Hydrophobic surface: 489.769	Hydrophilic surface: 188.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.