MMsINC Database Search


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MMsINC code: MMs01379050

Type: Neutral
Formula: C₂₀H₂₁NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2cc(OCC)c(OCC)cc2)COC1

InChI:

InChI=1/C20H21NO8/c1-3-26-17-6-5-13(9-18(17)27-4-2)20(22)28-11-15-8-16(21(23)24)7-14-10-25-12-29-19(14)15/h5-9H,3-4,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.15 kcal/mol

Physical Properties
Molecular Weight: 403.387 g/mol	logS: -5.10084	SlogP: 4.1485	Reactive groups: 0

Topological Properties
Globularity: 0.00957826	Sterimol/B1: 2.53213	Sterimol/B2: 2.69449	Sterimol/B3: 2.93681
Sterimol/B4: 9.32835	Sterimol/L: 17.8514

Surface and Volume Properties
Accessible surface: 686.576	Positive charged surface: 431.401	Negative charged surface: 255.176	Volume: 362.375
Hydrophobic surface: 452.489	Hydrophilic surface: 234.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.