MMsINC Database Search


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MMsINC code: MMs01549154

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N(Cc2ccccc2C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H22N2O7/c1-13-7-5-6-8-14(13)11-21(2)19(23)12-29-20(24)15-9-17(27-3)18(28-4)10-16(15)22(25)26/h5-10H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.035 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -4.966	SlogP: 3.00222	Reactive groups: 0

Topological Properties
Globularity: 0.0963079	Sterimol/B1: 2.58524	Sterimol/B2: 4.34847	Sterimol/B3: 6.09803
Sterimol/B4: 6.84634	Sterimol/L: 18.7375

Surface and Volume Properties
Accessible surface: 681.236	Positive charged surface: 443.597	Negative charged surface: 237.639	Volume: 366.875
Hydrophobic surface: 530.821	Hydrophilic surface: 150.415

Pharmacophoric Properties
Hydrogen bond donors: 0	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.