MMsINC Database Search


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MMsINC code: MMs01957865

Type: Ionized
Formula: C₁₈H₁₉O₆-

SMILES:

O1c2cc(OCC(=O)[O-])c3c(OC(=O)C=C3CC)c2CCC1(C)C

InChI:

InChI=1/C18H20O6/c1-4-10-7-15(21)23-17-11-5-6-18(2,3)24-12(11)8-13(16(10)17)22-9-14(19)20/h7-8H,4-6,9H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6953 kcal/mol

Physical Properties
Molecular Weight: 331.344 g/mol	logS: -5.01373	SlogP: 1.63127	Reactive groups: 0

Topological Properties
Globularity: 0.0744281	Sterimol/B1: 2.39055	Sterimol/B2: 4.40758	Sterimol/B3: 6.01051
Sterimol/B4: 6.15094	Sterimol/L: 14.1362

Surface and Volume Properties
Accessible surface: 552.358	Positive charged surface: 344.04	Negative charged surface: 208.318	Volume: 306.875
Hydrophobic surface: 353.574	Hydrophilic surface: 198.784

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

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:

MMs01957864
IBS-ZINC06623955