MMsINC Database Search


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MMsINC code: MMs00724545

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(C(=CC1=O)C)c(OCCC)cc(c2)C

InChI:

InChI=1/C14H16O3/c1-4-5-16-11-6-9(2)7-12-14(11)10(3)8-13(15)17-12/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5361 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -4.15468	SlogP: 3.10612	Reactive groups: 0

Topological Properties
Globularity: 0.030833	Sterimol/B1: 2.38006	Sterimol/B2: 2.51473	Sterimol/B3: 5.3284
Sterimol/B4: 5.76421	Sterimol/L: 13.7492

Surface and Volume Properties
Accessible surface: 461.119	Positive charged surface: 291.494	Negative charged surface: 169.625	Volume: 233
Hydrophobic surface: 370.002	Hydrophilic surface: 91.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.