MMsINC Database Search


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MMsINC code: MMs00871070

Type: Ionized
Formula: C₂₂H₁₆FO₅-

SMILES:

Fc1ccc(cc1)-c1c2c(oc1)c(c1OC(=O)C(CCC(=O)[O-])=C(c1c2)C)C

InChI:

InChI=1/C22H17FO5/c1-11-15(7-8-19(24)25)22(26)28-21-12(2)20-17(9-16(11)21)18(10-27-20)13-3-5-14(23)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3087 kcal/mol

Physical Properties
Molecular Weight: 379.363 g/mol	logS: -7.45828	SlogP: 3.76992	Reactive groups: 0

Topological Properties
Globularity: 0.0401014	Sterimol/B1: 2.46618	Sterimol/B2: 3.20035	Sterimol/B3: 3.67398
Sterimol/B4: 8.2516	Sterimol/L: 16.9362

Surface and Volume Properties
Accessible surface: 617.769	Positive charged surface: 310.992	Negative charged surface: 302.139	Volume: 341.125
Hydrophobic surface: 464.533	Hydrophilic surface: 153.236

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:

MMs00871069
CHEMDIV-ZINC02137399