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MMsINC code: MMs00995446

Type: Ionized
Formula: C₁₉H₁₇O₅-

SMILES:

O1c2c(cc3c(oc4CCCCc34)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C19H18O5/c1-9-12-7-14-11-5-3-4-6-15(11)23-18(14)10(2)17(12)24-19(22)13(9)8-16(20)21/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)=57.655 kcal/mol

Physical Properties
Molecular Weight: 325.34 g/mol	logS: -5.94381	SlogP: 2.45246	Reactive groups: 0

Topological Properties
Globularity: 0.0327015	Sterimol/B1: 1.969	Sterimol/B2: 2.77786	Sterimol/B3: 3.93972
Sterimol/B4: 7.81012	Sterimol/L: 16.8122

Surface and Volume Properties
Accessible surface: 544.824	Positive charged surface: 345.405	Negative charged surface: 194.546	Volume: 298.875
Hydrophobic surface: 408.324	Hydrophilic surface: 136.5

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:

MMs00995445
CHEMDIV-ZINC05235541