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CHEMBRIDGE-ZINC04195885

MMsINC code: MMs00765736

Type: Ionized
Formula: C₂₁H₁₇N₂O₇-

SMILES:

O1CCCC1CN1C(=O)c2c(ccc(c2)C(=O)Nc2cc(C(=O)[O-])c(O)cc2)C1=O

InChI:

InChI=1/C21H18N2O7/c24-17-6-4-12(9-16(17)21(28)29)22-18(25)11-3-5-14-15(8-11)20(27)23(19(14)26)10-13-2-1-7-30-13/h3-6,8-9,13,24H,1-2,7,10H2,(H,22,25)(H,28,29)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1582 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.374 g/mol	logS: -4.46764	SlogP: 0.783	Reactive groups: 0

Topological Properties
Globularity: 0.0180503	Sterimol/B1: 2.20504	Sterimol/B2: 3.00386	Sterimol/B3: 4.00826
Sterimol/B4: 6.78196	Sterimol/L: 20.7283

Surface and Volume Properties
Accessible surface: 644.222	Positive charged surface: 361.922	Negative charged surface: 282.3	Volume: 354.75
Hydrophobic surface: 407.287	Hydrophilic surface: 236.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00765735
CHEMBRIDGE-ZINC04195885