MMsINC Database Search


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MMsINC code: MMs02200867

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O(C(=O)\C=C\c1ccccc1)c1cc(ccc1OC)C=O

InChI:

InChI=1/C17H14O4/c1-20-15-9-7-14(12-18)11-16(15)21-17(19)10-8-13-5-3-2-4-6-13/h2-12H,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9855 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.06125	SlogP: 3.1265	Reactive groups: 1

Topological Properties
Globularity: 0.056044	Sterimol/B1: 2.31118	Sterimol/B2: 3.68733	Sterimol/B3: 4.01696
Sterimol/B4: 8.36422	Sterimol/L: 17.0247

Surface and Volume Properties
Accessible surface: 540.473	Positive charged surface: 317.103	Negative charged surface: 223.37	Volume: 271.375
Hydrophobic surface: 439.466	Hydrophilic surface: 101.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.