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MMsINC code: MMs03070219

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(Cc1ccccc1)c1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C25H23NO4/c1-2-29-18-12-13-22-20(14-18)21(15-24(27)28)25(26-22)19-10-6-7-11-23(19)30-16-17-8-4-3-5-9-17/h3-14,26H,2,15-16H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.106 kcal/mol

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -6.55715	SlogP: 4.37137	Reactive groups: 0

Topological Properties
Globularity: 0.0796677	Sterimol/B1: 3.50747	Sterimol/B2: 4.17637	Sterimol/B3: 6.14477
Sterimol/B4: 7.98876	Sterimol/L: 17.3931

Surface and Volume Properties
Accessible surface: 657.892	Positive charged surface: 388.289	Negative charged surface: 267.946	Volume: 393.375
Hydrophobic surface: 529.022	Hydrophilic surface: 128.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03070218
PUBCHEM-ZINC03752451