MMsINC Database Search


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MMsINC code: MMs01411265

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2ccc(cc2)C=O)ccc1OC

InChI:

InChI=1/C18H17NO6/c1-23-15-8-7-14(9-16(15)24-2)19-17(21)11-25-18(22)13-5-3-12(10-20)4-6-13/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.311 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.86991	SlogP: 2.3118	Reactive groups: 1

Topological Properties
Globularity: 0.0192144	Sterimol/B1: 1.97203	Sterimol/B2: 2.86689	Sterimol/B3: 3.5381
Sterimol/B4: 7.50467	Sterimol/L: 19.1025

Surface and Volume Properties
Accessible surface: 618.612	Positive charged surface: 423.994	Negative charged surface: 194.618	Volume: 315.5
Hydrophobic surface: 454.448	Hydrophilic surface: 164.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.