MMsINC Database Search


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MMsINC code: MMs01734527

Type: Ionized
Formula: C₁₇H₁₁O₄-

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)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7495 kcal/mol

Physical Properties
Molecular Weight: 279.271 g/mol	logS: -4.68301	SlogP: 1.67691	Reactive groups: 0

Topological Properties
Globularity: 0.179093	Sterimol/B1: 2.53821	Sterimol/B2: 2.99212	Sterimol/B3: 5.66963
Sterimol/B4: 7.19562	Sterimol/L: 13.9954

Surface and Volume Properties
Accessible surface: 520.599	Positive charged surface: 221.132	Negative charged surface: 299.467	Volume: 269
Hydrophobic surface: 415.292	Hydrophilic surface: 105.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01734526
IBS-ZINC00294603