MMsINC Database Search


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MMsINC code: MMs00924050

Type: Ionized
Formula: C₁₈H₁₇O₅-

SMILES:

O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C18H18O5/c1-8-11(4)22-16-10(3)17-14(7-13(8)16)9(2)12(18(21)23-17)5-6-15(19)20/h7H,5-6H2,1-4H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9737 kcal/mol

Physical Properties
Molecular Weight: 313.329 g/mol	logS: -5.21078	SlogP: 2.58066	Reactive groups: 0

Topological Properties
Globularity: 0.0324433	Sterimol/B1: 1.97312	Sterimol/B2: 2.74507	Sterimol/B3: 3.48116
Sterimol/B4: 7.81307	Sterimol/L: 16.49

Surface and Volume Properties
Accessible surface: 547.561	Positive charged surface: 314.917	Negative charged surface: 227.242	Volume: 295.625
Hydrophobic surface: 398.639	Hydrophilic surface: 148.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00924049
CHEMDIV-ZINC04040809