MMsINC Database Search


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MMsINC code: MMs02284829

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(CCC=C(C)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H16O3/c1-10(2)4-3-9-16-12-7-5-11(6-8-12)13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2102 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.75706	SlogP: 3.1199	Reactive groups: 0

Topological Properties
Globularity: 0.0340018	Sterimol/B1: 2.20925	Sterimol/B2: 3.29783	Sterimol/B3: 4.06408
Sterimol/B4: 4.74517	Sterimol/L: 15.6561

Surface and Volume Properties
Accessible surface: 476.529	Positive charged surface: 297.836	Negative charged surface: 178.692	Volume: 225.625
Hydrophobic surface: 359.659	Hydrophilic surface: 116.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02284830
NCID-ZINC01643329