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MMsINC code: MMs01734526

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O(C(C#C)c1ccccc1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C17H12O4/c1-2-15(12-8-4-3-5-9-12)21-17(20)14-11-7-6-10-13(14)16(18)19/h1,3-11,15H,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9142 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -4.42256	SlogP: 3.01161	Reactive groups: 0

Topological Properties
Globularity: 0.168937	Sterimol/B1: 2.14603	Sterimol/B2: 2.32619	Sterimol/B3: 6.96083
Sterimol/B4: 7.36154	Sterimol/L: 13.9884

Surface and Volume Properties
Accessible surface: 522.732	Positive charged surface: 261.428	Negative charged surface: 261.304	Volume: 267.5
Hydrophobic surface: 415.705	Hydrophilic surface: 107.027

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

MMs01734527
IBS-ZINC00294603