MMsINC Database Search


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MMsINC code: MMs02158471

Type: Ionized
Formula: C₁₉H₁₈NO₇-

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)[O-])COC(OCc1ccccc1)=O

InChI:

InChI=1/C19H19NO7/c21-17(22)16(20-18(23)25-11-14-7-3-1-4-8-14)13-27-19(24)26-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2856 kcal/mol

Physical Properties
Molecular Weight: 372.353 g/mol	logS: -4.11701	SlogP: 1.9175	Reactive groups: 0

Topological Properties
Globularity: 0.0589818	Sterimol/B1: 2.66916	Sterimol/B2: 4.07569	Sterimol/B3: 4.08897
Sterimol/B4: 10.0383	Sterimol/L: 17.7872

Surface and Volume Properties
Accessible surface: 683.295	Positive charged surface: 376.939	Negative charged surface: 306.356	Volume: 341.125
Hydrophobic surface: 488.093	Hydrophilic surface: 195.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02158470
MAYBRIDGE-ZINC02145475