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CHEMDIV-ZINC03634123

MMsINC code: MMs00912374

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

O1C2C=CC1C(C(=O)[O-])C2C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H23NO4/c22-19(17-15-6-7-16(25-15)18(17)20(23)24)21-10-8-14(9-11-21)12-13-4-2-1-3-5-13/h1-7,14-18H,8-12H2,(H,23,24)/p-1/t15-,16+,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4567 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -3.14404	SlogP: 0.78717	Reactive groups: 0

Topological Properties
Globularity: 0.0909736	Sterimol/B1: 2.5574	Sterimol/B2: 3.38116	Sterimol/B3: 4.85612
Sterimol/B4: 6.69511	Sterimol/L: 16.3187

Surface and Volume Properties
Accessible surface: 588.101	Positive charged surface: 358.482	Negative charged surface: 229.619	Volume: 329.375
Hydrophobic surface: 425.265	Hydrophilic surface: 162.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs00912373
CHEMDIV-ZINC03634123