MMsINC Database Search


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MMsINC code: MMs01490103

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C21H20N2O6/c1-13-6-7-16(10-19(13)23(26)27)21(25)29-12-20(24)18-9-14(2)22(15(18)3)11-17-5-4-8-28-17/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.093 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -5.30004	SlogP: 4.26896	Reactive groups: 0

Topological Properties
Globularity: 0.0365735	Sterimol/B1: 2.73472	Sterimol/B2: 3.87597	Sterimol/B3: 4.34565
Sterimol/B4: 6.63026	Sterimol/L: 19.8697

Surface and Volume Properties
Accessible surface: 668.142	Positive charged surface: 338.126	Negative charged surface: 330.016	Volume: 364.625
Hydrophobic surface: 503.889	Hydrophilic surface: 164.253

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.