MMsINC Database Search


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

MMsINC code: MMs02397098

Type: Neutral
Formula: C₁₉H₂₄O₅

SMILES:

O(C)c1c2CCCCc2c2c(c1)C(CC(O)=O)C(CC2)(C(O)=O)C

InChI:

InChI=1/C19H24O5/c1-19(18(22)23)8-7-12-11-5-3-4-6-13(11)16(24-2)9-14(12)15(19)10-17(20)21/h9,15H,3-8,10H2,1-2H3,(H,20,21)(H,22,23)/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4595 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -3.43858	SlogP: 3.16931	Reactive groups: 0

Topological Properties
Globularity: 0.141215	Sterimol/B1: 2.23892	Sterimol/B2: 2.85201	Sterimol/B3: 5.71082
Sterimol/B4: 7.69455	Sterimol/L: 13.9896

Surface and Volume Properties
Accessible surface: 532.479	Positive charged surface: 387.296	Negative charged surface: 145.183	Volume: 312
Hydrophobic surface: 365.849	Hydrophilic surface: 166.63

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02397099
NCID-ZINC04721429