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MMsINC code: MMs03294249

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

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

InChI:

InChI=1/C15H18O4/c1-2-3-9-13(12-7-5-4-6-8-12)19-15(18)11-10-14(16)17/h4-8,10-11,13H,2-3,9H2,1H3,(H,16,17)/b11-10-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8519 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -3.82769	SlogP: 3.1974	Reactive groups: 0

Topological Properties
Globularity: 0.133746	Sterimol/B1: 3.41873	Sterimol/B2: 4.00426	Sterimol/B3: 4.66841
Sterimol/B4: 7.42609	Sterimol/L: 14.0044

Surface and Volume Properties
Accessible surface: 523.932	Positive charged surface: 329.132	Negative charged surface: 194.8	Volume: 262.875
Hydrophobic surface: 396.457	Hydrophilic surface: 127.475

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

MMs03294250
PUBCHEM-ZINC05514833