MMsINC Database Search


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MMsINC code: MMs00587716

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1)CC(OC)=O

InChI:

InChI=1/C17H15NO5/c1-22-15(19)11-23-17(21)13-9-5-6-10-14(13)18-16(20)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6114 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.14477	SlogP: 2.2687	Reactive groups: 1

Topological Properties
Globularity: 0.0253263	Sterimol/B1: 2.60521	Sterimol/B2: 3.07043	Sterimol/B3: 3.10783
Sterimol/B4: 8.86195	Sterimol/L: 16.6449

Surface and Volume Properties
Accessible surface: 568.235	Positive charged surface: 355.78	Negative charged surface: 212.455	Volume: 291
Hydrophobic surface: 464.463	Hydrophilic surface: 103.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.