MMsINC Database Search


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MMsINC code: MMs00995440

Type: Ionized
Formula: C₁₉H₁₉O₅-

SMILES:

O1c2c(cc3c(occ3C(C)(C)C)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C19H20O5/c1-9-11-6-13-14(19(3,4)5)8-23-16(13)10(2)17(11)24-18(22)12(9)7-15(20)21/h6,8H,7H2,1-5H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2765 kcal/mol

Physical Properties
Molecular Weight: 327.356 g/mol	logS: -6.56113	SlogP: 2.87122	Reactive groups: 0

Topological Properties
Globularity: 0.062798	Sterimol/B1: 2.10773	Sterimol/B2: 3.50426	Sterimol/B3: 3.93917
Sterimol/B4: 8.29586	Sterimol/L: 15.7154

Surface and Volume Properties
Accessible surface: 546.894	Positive charged surface: 311.558	Negative charged surface: 232.213	Volume: 313.75
Hydrophobic surface: 363.714	Hydrophilic surface: 183.18

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:

MMs00995439
CHEMDIV-ZINC05235537