MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02482079

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

Oc1cc(c2c(CC(CC2)C(C)=C)c1C(O)=O)C

InChI:

InChI=1/C15H18O3/c1-8(2)10-4-5-11-9(3)6-13(16)14(15(17)18)12(11)7-10/h6,10,16H,1,4-5,7H2,2-3H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6114 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -4.35073	SlogP: 3.07976	Reactive groups: 0

Topological Properties
Globularity: 0.115509	Sterimol/B1: 2.12408	Sterimol/B2: 3.44947	Sterimol/B3: 3.61071
Sterimol/B4: 8.32678	Sterimol/L: 12.4198

Surface and Volume Properties
Accessible surface: 467.652	Positive charged surface: 292.349	Negative charged surface: 175.303	Volume: 245.125
Hydrophobic surface: 306.005	Hydrophilic surface: 161.647

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02482080
NCID-ZINC05641090