MMsINC Database Search


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

MMsINC code: MMs02492434

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

OC(=O)C1CC(=C2C(CC(CC2)C)C1C(O)=O)C

InChI:

InChI=1/C14H20O4/c1-7-3-4-9-8(2)6-11(13(15)16)12(14(17)18)10(9)5-7/h7,10-12H,3-6H2,1-2H3,(H,15,16)(H,17,18)/t7-,10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5815 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.13332	SlogP: 2.5444	Reactive groups: 0

Topological Properties
Globularity: 0.143587	Sterimol/B1: 3.35333	Sterimol/B2: 3.40288	Sterimol/B3: 3.51385
Sterimol/B4: 6.45527	Sterimol/L: 13.122

Surface and Volume Properties
Accessible surface: 442.224	Positive charged surface: 315.666	Negative charged surface: 126.558	Volume: 240.375
Hydrophobic surface: 276.234	Hydrophilic surface: 165.99

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02492435
NCID-ZINC05734254