MMsINC Database Search


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MMsINC code: MMs01475452

Type: Neutral
Formula: C₁₈H₁₉NO₇

SMILES:

O(CC)c1ccccc1COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C18H19NO7/c1-4-25-15-8-6-5-7-12(15)11-26-18(20)13-9-16(23-2)17(24-3)10-14(13)19(21)22/h5-10H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.458 kcal/mol

Physical Properties
Molecular Weight: 361.35 g/mol	logS: -4.80309	SlogP: 3.6341	Reactive groups: 0

Topological Properties
Globularity: 0.0615461	Sterimol/B1: 2.94563	Sterimol/B2: 3.49058	Sterimol/B3: 4.74169
Sterimol/B4: 7.41124	Sterimol/L: 18.3251

Surface and Volume Properties
Accessible surface: 632.669	Positive charged surface: 414.853	Negative charged surface: 217.816	Volume: 325.875
Hydrophobic surface: 491.294	Hydrophilic surface: 141.375

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.