MMsINC Database Search


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MMsINC code: MMs02190196

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C(=O)c1nc(ccc1)C(OCC)=O)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H17NO6/c1-3-23-16(20)12-8-10-13(11-9-12)25-18(22)15-7-5-6-14(19-15)17(21)24-4-2/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.38 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.96452	SlogP: 2.6542	Reactive groups: 0

Topological Properties
Globularity: 0.0372114	Sterimol/B1: 2.37614	Sterimol/B2: 5.06313	Sterimol/B3: 5.09072
Sterimol/B4: 6.93343	Sterimol/L: 18.9222

Surface and Volume Properties
Accessible surface: 641.784	Positive charged surface: 401.159	Negative charged surface: 240.625	Volume: 319.25
Hydrophobic surface: 456.528	Hydrophilic surface: 185.256

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.