MMsINC Database Search


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MMsINC code: MMs02432480

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O(C(C(O)=O)c1ccccc1)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C17H14O4/c18-15(12-11-13-7-3-1-4-8-13)21-16(17(19)20)14-9-5-2-6-10-14/h1-12,16H,(H,19,20)/b12-11-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.606 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.03617	SlogP: 3.1644	Reactive groups: 0

Topological Properties
Globularity: 0.125061	Sterimol/B1: 2.44267	Sterimol/B2: 3.10599	Sterimol/B3: 5.34056
Sterimol/B4: 6.28165	Sterimol/L: 15.2165

Surface and Volume Properties
Accessible surface: 533.828	Positive charged surface: 288.377	Negative charged surface: 245.451	Volume: 270.125
Hydrophobic surface: 438.355	Hydrophilic surface: 95.473

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

MMs02432481
NCID-ZINC05048069