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NCID-ZINC05538648

MMsINC code: MMs02470973

Type: Ionized
Formula: C₂₄H₁₇O₅-

SMILES:

O1c2c(cccc2CC(=O)[O-])C(=O)/C(=C(\O)/c2ccccc2)/C1c1ccccc1

InChI:

InChI=1/C24H18O5/c25-19(26)14-17-12-7-13-18-22(28)20(21(27)15-8-3-1-4-9-15)24(29-23(17)18)16-10-5-2-6-11-16/h1-13,24,27H,14H2,(H,25,26)/p-1/b21-20-/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9379 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.395 g/mol	logS: -5.90562	SlogP: 3.36017	Reactive groups: 1

Topological Properties
Globularity: 0.185639	Sterimol/B1: 2.42965	Sterimol/B2: 3.7583	Sterimol/B3: 5.76754
Sterimol/B4: 10.339	Sterimol/L: 14.362

Surface and Volume Properties
Accessible surface: 623.332	Positive charged surface: 316.869	Negative charged surface: 306.464	Volume: 361.5
Hydrophobic surface: 482.799	Hydrophilic surface: 140.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02470968
NCID-ZINC05538648