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PUBCHEM-ZINC06096512

MMsINC code: MMs03542614

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

SMILES:

Oc1ccc(cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H18N2O5/c21-14-8-6-13(7-9-14)17(23)19-11-16(22)20-15(18(24)25)10-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,19,23)(H,20,22)(H,24,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3589 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -3.42729	SlogP: -0.40063	Reactive groups: 0

Topological Properties
Globularity: 0.102689	Sterimol/B1: 2.36097	Sterimol/B2: 3.50824	Sterimol/B3: 4.5785
Sterimol/B4: 8.45688	Sterimol/L: 16.4184

Surface and Volume Properties
Accessible surface: 595.614	Positive charged surface: 327.358	Negative charged surface: 268.256	Volume: 315.875
Hydrophobic surface: 388.021	Hydrophilic surface: 207.593

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03542613
PUBCHEM-ZINC06096512