MMsINC Database Search


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MMsINC code: MMs00287446

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O1c2c(C3=C(CCC(C3)C)C1=O)c(O)cc(c2)C

InChI:

InChI=1/C15H16O3/c1-8-3-4-10-11(5-8)14-12(16)6-9(2)7-13(14)18-15(10)17/h6-8,16H,3-5H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6971 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.67394	SlogP: 3.19322	Reactive groups: 0

Topological Properties
Globularity: 0.0345973	Sterimol/B1: 2.91697	Sterimol/B2: 2.95521	Sterimol/B3: 3.78951
Sterimol/B4: 5.87763	Sterimol/L: 13.4025

Surface and Volume Properties
Accessible surface: 446.812	Positive charged surface: 294.725	Negative charged surface: 152.088	Volume: 236
Hydrophobic surface: 335.335	Hydrophilic surface: 111.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.