MMsINC Database Search


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MMsINC code: MMs01493305

Type: Neutral
Formula: C₁₈H₁₇NO₈

SMILES:

O(CCOC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.09 kcal/mol

Physical Properties
Molecular Weight: 375.333 g/mol	logS: -4.83367	SlogP: 2.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0274947	Sterimol/B1: 2.41568	Sterimol/B2: 4.53234	Sterimol/B3: 4.73503
Sterimol/B4: 5.69385	Sterimol/L: 21.4633

Surface and Volume Properties
Accessible surface: 661.884	Positive charged surface: 412.09	Negative charged surface: 249.794	Volume: 328.125
Hydrophobic surface: 486.789	Hydrophilic surface: 175.095

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.