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PUBCHEM-ZINC06230868

MMsINC code: MMs03625792

Type: Ionized
Formula: C₁₈H₁₉N₂O₅-

SMILES:

O(C)c1cc(NC(=O)NC(Cc2ccccc2)C(=O)[O-])ccc1OC

InChI:

InChI=1/C18H20N2O5/c1-24-15-9-8-13(11-16(15)25-2)19-18(23)20-14(17(21)22)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,21,22)(H2,19,20,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2888 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -3.61461	SlogP: 1.18647	Reactive groups: 0

Topological Properties
Globularity: 0.081526	Sterimol/B1: 2.82806	Sterimol/B2: 3.17882	Sterimol/B3: 4.91898
Sterimol/B4: 8.32013	Sterimol/L: 14.9274

Surface and Volume Properties
Accessible surface: 612.115	Positive charged surface: 405.376	Negative charged surface: 206.739	Volume: 323.625
Hydrophobic surface: 472.396	Hydrophilic surface: 139.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03625791
PUBCHEM-ZINC06230868