MMsINC Database Search


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MMsINC code: MMs00211299

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

Oc1cc2c(n(CC(O)c3ccc([N+](=O)[O-])cc3)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C20H20N2O6/c1-3-28-20(25)19-12(2)21(17-9-8-15(23)10-16(17)19)11-18(24)13-4-6-14(7-5-13)22(26)27/h4-10,18,23-24H,3,11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5204 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.58476	SlogP: 3.83572	Reactive groups: 0

Topological Properties
Globularity: 0.0465838	Sterimol/B1: 2.16623	Sterimol/B2: 2.22437	Sterimol/B3: 5.03498
Sterimol/B4: 9.24932	Sterimol/L: 18.2774

Surface and Volume Properties
Accessible surface: 637.578	Positive charged surface: 330.308	Negative charged surface: 301.517	Volume: 348.625
Hydrophobic surface: 416.333	Hydrophilic surface: 221.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.