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MMsINC code: MMs01023145

Type: Ionized
Formula: C₂₁H₁₈NO₅-

SMILES:

O1c2c(ccc3OCN(Cc23)c2cc(ccc2)C(=O)[O-])C(C)=C(CC)C1=O

InChI:

InChI=1/C21H19NO5/c1-3-15-12(2)16-7-8-18-17(19(16)27-21(15)25)10-22(11-26-18)14-6-4-5-13(9-14)20(23)24/h4-9H,3,10-11H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2283 kcal/mol

Physical Properties
Molecular Weight: 364.377 g/mol	logS: -5.46345	SlogP: 2.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0295446	Sterimol/B1: 3.0394	Sterimol/B2: 3.20627	Sterimol/B3: 3.64384
Sterimol/B4: 7.23995	Sterimol/L: 18.4638

Surface and Volume Properties
Accessible surface: 601.059	Positive charged surface: 344.166	Negative charged surface: 256.893	Volume: 338.75
Hydrophobic surface: 421.146	Hydrophilic surface: 179.913

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:

MMs01023144
CHEMDIV-ZINC06785152