MMsINC Database Search


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MMsINC code: MMs01479398

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H18N2O6/c1-13-9-18(14(2)21(13)11-17-7-4-8-27-17)19(23)12-28-20(24)15-5-3-6-16(10-15)22(25)26/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5525 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -5.13957	SlogP: 3.96054	Reactive groups: 0

Topological Properties
Globularity: 0.0421138	Sterimol/B1: 2.38713	Sterimol/B2: 3.35003	Sterimol/B3: 4.80776
Sterimol/B4: 7.33575	Sterimol/L: 20.1147

Surface and Volume Properties
Accessible surface: 645.43	Positive charged surface: 313.471	Negative charged surface: 331.959	Volume: 347.875
Hydrophobic surface: 473.234	Hydrophilic surface: 172.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.