MMsINC Database Search


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MMsINC code: MMs00263813

Type: Ionized
Formula: C₁₅H₁₅O₅-

SMILES:

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

InChI:

InChI=1/C15H16O5/c1-7-8(2)15(18)20-13-9(3)12(6-5-11(7)13)19-10(4)14(16)17/h5-6,10H,1-4H3,(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5726 kcal/mol

Physical Properties
Molecular Weight: 275.28 g/mol	logS: -3.9127	SlogP: 1.22462	Reactive groups: 0

Topological Properties
Globularity: 0.0426975	Sterimol/B1: 2.05578	Sterimol/B2: 2.99549	Sterimol/B3: 4.09407
Sterimol/B4: 6.87423	Sterimol/L: 14.2645

Surface and Volume Properties
Accessible surface: 492.325	Positive charged surface: 272.389	Negative charged surface: 219.936	Volume: 256.625
Hydrophobic surface: 335.476	Hydrophilic surface: 156.849

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

search links for this molecule:

Parent related molecule:

MMs00263812
ASINEX-ZINC02100930