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ENAMINE-ZINC06831111

MMsINC code: MMs01700949

Type: Ionized
Formula: C₂₁H₂₁N₂O₅-

SMILES:

O(CCC)c1ccc(N2C(=O)C(Nc3ccc(cc3)CC(=O)[O-])CC2=O)cc1

InChI:

InChI=1/C21H22N2O5/c1-2-11-28-17-9-7-16(8-10-17)23-19(24)13-18(21(23)27)22-15-5-3-14(4-6-15)12-20(25)26/h3-10,18,22H,2,11-13H2,1H3,(H,25,26)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7405 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -4.36053	SlogP: 1.51177	Reactive groups: 0

Topological Properties
Globularity: 0.0376359	Sterimol/B1: 3.44446	Sterimol/B2: 4.03457	Sterimol/B3: 4.61582
Sterimol/B4: 6.95647	Sterimol/L: 20.513

Surface and Volume Properties
Accessible surface: 671.198	Positive charged surface: 395.499	Negative charged surface: 275.7	Volume: 361.875
Hydrophobic surface: 484.79	Hydrophilic surface: 186.408

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

MMs01700948
ENAMINE-ZINC06831111