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MMsINC code: MMs01058807

Type: Ionized
Formula: C₂₁H₁₈NO₅-

SMILES:

O1c2c(ccc3OCN(Cc23)c2cc(ccc2)C(=O)[O-])C(=CC1=O)CCC

InChI:

InChI=1/C21H19NO5/c1-2-4-13-10-19(23)27-20-16(13)7-8-18-17(20)11-22(12-26-18)15-6-3-5-14(9-15)21(24)25/h3,5-10H,2,4,11-12H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1855 kcal/mol

Physical Properties
Molecular Weight: 364.377 g/mol	logS: -5.96172	SlogP: 2.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0253723	Sterimol/B1: 3.14965	Sterimol/B2: 3.45041	Sterimol/B3: 3.74989
Sterimol/B4: 6.75344	Sterimol/L: 19.1852

Surface and Volume Properties
Accessible surface: 607.308	Positive charged surface: 345.443	Negative charged surface: 261.865	Volume: 337.75
Hydrophobic surface: 414.692	Hydrophilic surface: 192.616

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:

MMs01058806
CHEMDIV-ZINC06900538