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MMsINC code: MMs02249631

Type: Ionized
Formula: C₁₈H₂₃O₅-

SMILES:

O(C)c1c(OC)cc(cc1OC)C1CC(C)=C(CC1C(=O)[O-])C

InChI:

InChI=1/C18H24O5/c1-10-6-13(14(18(19)20)7-11(10)2)12-8-15(21-3)17(23-5)16(9-12)22-4/h8-9,13-14H,6-7H2,1-5H3,(H,19,20)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6841 kcal/mol

Physical Properties
Molecular Weight: 319.377 g/mol	logS: -2.85113	SlogP: 2.2923	Reactive groups: 0

Topological Properties
Globularity: 0.16507	Sterimol/B1: 2.15565	Sterimol/B2: 5.70758	Sterimol/B3: 5.90046
Sterimol/B4: 7.53369	Sterimol/L: 15.2408

Surface and Volume Properties
Accessible surface: 574.896	Positive charged surface: 435.16	Negative charged surface: 139.736	Volume: 316.125
Hydrophobic surface: 478.041	Hydrophilic surface: 96.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02249630
NCID-ZINC01595293