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PUBCHEM-ZINC04893786

MMsINC code: MMs03182178

Type: Ionized
Formula: C₂₁H₁₈NO₅-

SMILES:

O1C2C=CC1C(C(=O)[O-])C2C(=O)Nc1cc(ccc1OC)-c1ccccc1

InChI:

InChI=1/C21H19NO5/c1-26-15-8-7-13(12-5-3-2-4-6-12)11-14(15)22-20(23)18-16-9-10-17(27-16)19(18)21(24)25/h2-11,16-19H,1H3,(H,22,23)(H,24,25)/p-1/t16-,17+,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9854 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.377 g/mol	logS: -4.77912	SlogP: 1.6202	Reactive groups: 0

Topological Properties
Globularity: 0.0478899	Sterimol/B1: 2.21249	Sterimol/B2: 3.21779	Sterimol/B3: 3.4939
Sterimol/B4: 9.04695	Sterimol/L: 16.5575

Surface and Volume Properties
Accessible surface: 592.718	Positive charged surface: 350.114	Negative charged surface: 237.381	Volume: 336.625
Hydrophobic surface: 443.342	Hydrophilic surface: 149.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03182177
PUBCHEM-ZINC04893786