MMsINC Database Search


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

MMsINC code: MMs00448930

Type: Neutral
Formula: C₁₈H₂₁NO₆

SMILES:

O1c2c(ccc(OCC(=O)NC(CCCC)C(O)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C18H21NO6/c1-3-4-5-14(18(22)23)19-16(20)10-24-12-6-7-13-11(2)8-17(21)25-15(13)9-12/h6-9,14H,3-5,10H2,1-2H3,(H,19,20)(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.094 kcal/mol

Physical Properties
Molecular Weight: 347.367 g/mol	logS: -4.87961	SlogP: 2.1473	Reactive groups: 0

Topological Properties
Globularity: 0.0481712	Sterimol/B1: 2.17833	Sterimol/B2: 2.89338	Sterimol/B3: 4.55527
Sterimol/B4: 8.5708	Sterimol/L: 18.0545

Surface and Volume Properties
Accessible surface: 619.351	Positive charged surface: 384.207	Negative charged surface: 235.144	Volume: 323
Hydrophobic surface: 396.108	Hydrophilic surface: 223.243

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00448931
AURORAFEINCHEMIE-ZINC01750403