MMsINC Database Search


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MMsINC code: MMs03131416

Type: Ionized
Formula: C₁₉H₁₇O₅-

SMILES:

O1c2c(c3oc4CCCCc4c3c(c2)C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C19H18O5/c1-9-7-14-17(10(2)12(8-15(20)21)19(22)24-14)18-16(9)11-5-3-4-6-13(11)23-18/h7H,3-6,8H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9892 kcal/mol

Physical Properties
Molecular Weight: 325.34 g/mol	logS: -6.25726	SlogP: 2.45246	Reactive groups: 0

Topological Properties
Globularity: 0.0371297	Sterimol/B1: 2.47309	Sterimol/B2: 2.95777	Sterimol/B3: 3.71671
Sterimol/B4: 7.9751	Sterimol/L: 15.9032

Surface and Volume Properties
Accessible surface: 534.757	Positive charged surface: 329.823	Negative charged surface: 199.923	Volume: 300.625
Hydrophobic surface: 397.902	Hydrophilic surface: 136.855

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:

MMs03131415
PUBCHEM-ZINC04540394