MMsINC Database Search


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MMsINC code: MMs00595170

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O1c2c(C3=C(CCCCC3)C1=O)ccc(O)c2C

InChI:

InChI=1/C15H16O3/c1-9-13(16)8-7-11-10-5-3-2-4-6-12(10)15(17)18-14(9)11/h7-8,16H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2591 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.36049	SlogP: 3.33732	Reactive groups: 0

Topological Properties
Globularity: 0.0505124	Sterimol/B1: 2.94728	Sterimol/B2: 3.26869	Sterimol/B3: 3.49166
Sterimol/B4: 6.02269	Sterimol/L: 12.9634

Surface and Volume Properties
Accessible surface: 439.584	Positive charged surface: 287.306	Negative charged surface: 152.278	Volume: 233.75
Hydrophobic surface: 343.779	Hydrophilic surface: 95.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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.