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MMsINC code: MMs03070198

Type: Ionized
Formula: C₂₄H₂₀NO₄-

SMILES:

O(c1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C24H21NO4/c1-2-28-18-11-12-22-20(14-18)21(15-23(26)27)24(25-22)16-7-6-10-19(13-16)29-17-8-4-3-5-9-17/h3-14,25H,2,15H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.652 kcal/mol

Physical Properties
Molecular Weight: 386.427 g/mol	logS: -6.52158	SlogP: 4.31827	Reactive groups: 0

Topological Properties
Globularity: 0.049585	Sterimol/B1: 3.68493	Sterimol/B2: 3.91439	Sterimol/B3: 4.65511
Sterimol/B4: 7.65826	Sterimol/L: 17.4804

Surface and Volume Properties
Accessible surface: 673.285	Positive charged surface: 381.134	Negative charged surface: 287.623	Volume: 373.125
Hydrophobic surface: 553.619	Hydrophilic surface: 119.666

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03070197
PUBCHEM-ZINC03752435