MMsINC Database Search


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MMsINC code: MMs01250773

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

O1c2cc(OCC(O)=O)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C14H12O5/c15-13(16)7-18-8-4-5-10-9-2-1-3-11(9)14(17)19-12(10)6-8/h4-6H,1-3,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4404 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -3.57775	SlogP: 2.0065	Reactive groups: 0

Topological Properties
Globularity: 0.0159724	Sterimol/B1: 2.57254	Sterimol/B2: 2.90894	Sterimol/B3: 2.93681
Sterimol/B4: 5.63219	Sterimol/L: 15.452

Surface and Volume Properties
Accessible surface: 464.23	Positive charged surface: 281.061	Negative charged surface: 183.17	Volume: 229.125
Hydrophobic surface: 293.313	Hydrophilic surface: 170.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01250774
ENAMINE-ZINC02404215