MMsINC Database Search


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MMsINC code: MMs01418747

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C(=O)c1ccccc1)CC(=O)Nc1ccccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.157 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.14477	SlogP: 2.2687	Reactive groups: 0

Topological Properties
Globularity: 0.0247825	Sterimol/B1: 1.969	Sterimol/B2: 2.27759	Sterimol/B3: 4.01944
Sterimol/B4: 8.50716	Sterimol/L: 17.4964

Surface and Volume Properties
Accessible surface: 580.163	Positive charged surface: 359.716	Negative charged surface: 220.447	Volume: 291.625
Hydrophobic surface: 474.004	Hydrophilic surface: 106.159

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.