MMsINC Database Search


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MMsINC code: MMs00791766

Type: Ionized
Formula: C₁₆H₁₇O₅-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])C)c2C)C(C)=C(CC)C1=O

InChI:

InChI=1/C16H18O5/c1-5-11-8(2)12-6-7-13(20-10(4)15(17)18)9(3)14(12)21-16(11)19/h6-7,10H,5H2,1-4H3,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8278 kcal/mol

Physical Properties
Molecular Weight: 289.307 g/mol	logS: -4.42792	SlogP: 1.61472	Reactive groups: 0

Topological Properties
Globularity: 0.0460568	Sterimol/B1: 2.29412	Sterimol/B2: 4.37921	Sterimol/B3: 4.56436
Sterimol/B4: 4.8215	Sterimol/L: 15.6183

Surface and Volume Properties
Accessible surface: 515.332	Positive charged surface: 297.156	Negative charged surface: 218.175	Volume: 273.625
Hydrophobic surface: 343.629	Hydrophilic surface: 171.703

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

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Parent related molecule:

MMs00791765
CHEMBRIDGE-ZINC04819763