MMsINC Database Search


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MMsINC code: MMs01430891

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H17NO6/c1-24-18(23)14-4-2-3-5-15(14)19-16(21)11-25-17(22)13-8-6-12(10-20)7-9-13/h2-9,20H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5836 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.91579	SlogP: 2.0274	Reactive groups: 0

Topological Properties
Globularity: 0.0223973	Sterimol/B1: 1.98943	Sterimol/B2: 2.25429	Sterimol/B3: 4.23197
Sterimol/B4: 8.34966	Sterimol/L: 19.3579

Surface and Volume Properties
Accessible surface: 621.665	Positive charged surface: 406.153	Negative charged surface: 215.512	Volume: 313.5
Hydrophobic surface: 455.032	Hydrophilic surface: 166.633

Pharmacophoric Properties
Hydrogen bond donors: 2	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.