MMsINC Database Search


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MMsINC code: MMs01367080

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C17H15NO6/c1-23-17(22)13-7-2-3-8-14(13)18-15(20)10-24-16(21)11-5-4-6-12(19)9-11/h2-9,19H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5504 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -3.78282	SlogP: 1.9743	Reactive groups: 0

Topological Properties
Globularity: 0.0230826	Sterimol/B1: 1.969	Sterimol/B2: 2.25464	Sterimol/B3: 4.03563
Sterimol/B4: 8.57517	Sterimol/L: 17.7689

Surface and Volume Properties
Accessible surface: 590.057	Positive charged surface: 370.583	Negative charged surface: 219.474	Volume: 297.5
Hydrophobic surface: 433.225	Hydrophilic surface: 156.832

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.