MMsINC Database Search


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MMsINC code: MMs01557147

Type: Neutral
Formula: C₂₁H₂₀N₂O₇

SMILES:

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

InChI:

InChI=1/C21H20N2O7/c1-13-9-17(14(2)22(13)11-16-5-4-8-29-16)19(24)12-30-21(25)15-6-7-20(28-3)18(10-15)23(26)27/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.164 kcal/mol

Physical Properties
Molecular Weight: 412.398 g/mol	logS: -5.18995	SlogP: 3.96914	Reactive groups: 0

Topological Properties
Globularity: 0.0348678	Sterimol/B1: 2.42802	Sterimol/B2: 3.28661	Sterimol/B3: 4.83275
Sterimol/B4: 7.01063	Sterimol/L: 20.0437

Surface and Volume Properties
Accessible surface: 684.982	Positive charged surface: 379.362	Negative charged surface: 305.619	Volume: 371.375
Hydrophobic surface: 515.11	Hydrophilic surface: 169.872

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.