MMsINC Database Search


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MMsINC code: MMs02204600

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

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

InChI:

InChI=1/C17H15NO6/c1-3-23-15(19)11-7-9-12(10-8-11)24-17(21)14-6-4-5-13(18-14)16(20)22-2/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.646 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -3.63731	SlogP: 2.2641	Reactive groups: 0

Topological Properties
Globularity: 0.0375232	Sterimol/B1: 2.40528	Sterimol/B2: 4.7917	Sterimol/B3: 4.98007
Sterimol/B4: 5.95771	Sterimol/L: 18.9527

Surface and Volume Properties
Accessible surface: 612.515	Positive charged surface: 386.013	Negative charged surface: 226.502	Volume: 300.125
Hydrophobic surface: 445.234	Hydrophilic surface: 167.281

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.