MMsINC Database Search


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MMsINC code: MMs03772587

Type: Neutral
Formula: C₂₁H₁₉NO₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)\C=C/c2ccc(OCC=C)cc2)COC1

InChI:

InChI=1/C21H19NO7/c1-2-9-27-19-6-3-15(4-7-19)5-8-20(23)28-13-17-11-18(22(24)25)10-16-12-26-14-29-21(16)17/h2-8,10-11H,1,9,12-14H2/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.15 kcal/mol

Physical Properties
Molecular Weight: 397.383 g/mol	logS: -5.39809	SlogP: 4.3155	Reactive groups: 0

Topological Properties
Globularity: 0.020409	Sterimol/B1: 3.14737	Sterimol/B2: 3.39634	Sterimol/B3: 3.74013
Sterimol/B4: 7.86944	Sterimol/L: 19.9064

Surface and Volume Properties
Accessible surface: 674.705	Positive charged surface: 391.051	Negative charged surface: 283.654	Volume: 356.5
Hydrophobic surface: 449.788	Hydrophilic surface: 224.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.