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MMsINC code: MMs02109787

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(Cc1ccccc1)c1ccc(OC(C(O)=O)C)cc1

InChI:

InChI=1/C16H16O4/c1-12(16(17)18)20-15-9-7-14(8-10-15)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3035 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.57659	SlogP: 3.3839	Reactive groups: 0

Topological Properties
Globularity: 0.0492579	Sterimol/B1: 2.05148	Sterimol/B2: 2.81184	Sterimol/B3: 3.93442
Sterimol/B4: 4.92423	Sterimol/L: 18.0874

Surface and Volume Properties
Accessible surface: 534.337	Positive charged surface: 305.282	Negative charged surface: 229.055	Volume: 265.125
Hydrophobic surface: 404.281	Hydrophilic surface: 130.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02109788
KEYORGANICS-ZINC01635023