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PUBCHEM-ZINC06864256

MMsINC code: MMs03882460

Type: Ionized
Formula: C₁₇H₁₉NO₅-2

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C17H21NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1118 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.20084	SlogP: -0.97993	Reactive groups: 0

Topological Properties
Globularity: 0.14928	Sterimol/B1: 2.70986	Sterimol/B2: 3.05815	Sterimol/B3: 4.51225
Sterimol/B4: 8.5007	Sterimol/L: 12.8348

Surface and Volume Properties
Accessible surface: 519.092	Positive charged surface: 298.675	Negative charged surface: 220.417	Volume: 299.125
Hydrophobic surface: 365.81	Hydrophilic surface: 153.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 3

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:

MMs03882459
PUBCHEM-ZINC06864256