MMsINC Database Search


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MMsINC code: MMs01558009

Type: Neutral
Formula: C₁₈H₁₅NO₈

SMILES:

O1C(c2c(c(OC)c(OC)cc2)C1=O)CC(=O)c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C18H15NO8/c1-25-14-6-4-10-15(27-18(22)16(10)17(14)26-2)8-13(21)11-7-9(19(23)24)3-5-12(11)20/h3-7,15,20H,8H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.875 kcal/mol

Physical Properties
Molecular Weight: 373.317 g/mol	logS: -4.39922	SlogP: 2.8976	Reactive groups: 0

Topological Properties
Globularity: 0.0949126	Sterimol/B1: 3.0569	Sterimol/B2: 3.06197	Sterimol/B3: 4.88821
Sterimol/B4: 7.15204	Sterimol/L: 16.6264

Surface and Volume Properties
Accessible surface: 597.389	Positive charged surface: 358.142	Negative charged surface: 239.247	Volume: 316.25
Hydrophobic surface: 377.651	Hydrophilic surface: 219.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.