MMsINC Database Search


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MMsINC code: MMs01488052

Type: Neutral
Formula: C₁₈H₁₇NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2ccc(cc2OC)C(OC)=O)COC1

InChI:

InChI=1/C18H17NO8/c1-23-16-7-11(18(20)24-2)3-4-15(16)26-9-13-6-14(19(21)22)5-12-8-25-10-27-17(12)13/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.945 kcal/mol

Physical Properties
Molecular Weight: 375.333 g/mol	logS: -4.44642	SlogP: 3.3683	Reactive groups: 0

Topological Properties
Globularity: 0.00976274	Sterimol/B1: 2.46476	Sterimol/B2: 2.53466	Sterimol/B3: 2.65796
Sterimol/B4: 9.31462	Sterimol/L: 17.3772

Surface and Volume Properties
Accessible surface: 625.3	Positive charged surface: 418.122	Negative charged surface: 207.178	Volume: 325.25
Hydrophobic surface: 439.479	Hydrophilic surface: 185.821

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.