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MMsINC code: MMs02851699

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C(C)c1ccc(cc1)C)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C17H16O4/c1-11-7-9-13(10-8-11)12(2)21-17(20)15-6-4-3-5-14(15)16(18)19/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0126 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.30504	SlogP: 3.70672	Reactive groups: 0

Topological Properties
Globularity: 0.0498334	Sterimol/B1: 2.94417	Sterimol/B2: 3.47212	Sterimol/B3: 4.03281
Sterimol/B4: 5.89274	Sterimol/L: 15.3427

Surface and Volume Properties
Accessible surface: 526.431	Positive charged surface: 309.82	Negative charged surface: 216.611	Volume: 276.25
Hydrophobic surface: 404.624	Hydrophilic surface: 121.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02851700
PUBCHEM-ZINC02015344