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MMsINC code: MMs03464474

Type: Ionized
Formula: C₂₀H₂₃O₄-

SMILES:

O=C1c2c(cccc2)C(=O)C(C)=C1CCCCCCCCC(=O)[O-]

InChI:

InChI=1/C20H24O4/c1-14-15(10-6-4-2-3-5-7-13-18(21)22)20(24)17-12-9-8-11-16(17)19(14)23/h8-9,11-12H,2-7,10,13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.75 kcal/mol

Physical Properties
Molecular Weight: 327.4 g/mol	logS: -5.4739	SlogP: 3.2528	Reactive groups: 1

Topological Properties
Globularity: 0.0349961	Sterimol/B1: 2.20051	Sterimol/B2: 3.06824	Sterimol/B3: 3.78917
Sterimol/B4: 7.86208	Sterimol/L: 21.101

Surface and Volume Properties
Accessible surface: 625.597	Positive charged surface: 386.122	Negative charged surface: 239.475	Volume: 330.375
Hydrophobic surface: 463.14	Hydrophilic surface: 162.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03464473
PUBCHEM-ZINC05964134