MMsINC Database Search


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

MMsINC code: MMs02285708

Type: Ionized
Formula: C₁₈H₁₈O₅-2

SMILES:

O(C)c1cc2CCC3=C(CCC(C(=O)[O-])C3(C(=O)[O-])C)c2cc1

InChI:

InChI=1/C18H20O5/c1-18(17(21)22)14-7-3-10-9-11(23-2)4-5-12(10)13(14)6-8-15(18)16(19)20/h4-5,9,15H,3,6-8H2,1-2H3,(H,19,20)(H,21,22)/p-2/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1948 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.3998	SlogP: 0.31107	Reactive groups: 0

Topological Properties
Globularity: 0.0707272	Sterimol/B1: 2.37394	Sterimol/B2: 3.43808	Sterimol/B3: 5.45315
Sterimol/B4: 5.68387	Sterimol/L: 16.0209

Surface and Volume Properties
Accessible surface: 511.008	Positive charged surface: 317.182	Negative charged surface: 193.826	Volume: 293.75
Hydrophobic surface: 358.881	Hydrophilic surface: 152.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

Parent related molecule:

MMs02285707
NCID-ZINC01644687