MMsINC Database Search


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MMsINC code: MMs00833997

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(CC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H17NO5/c19-13-8-6-12(7-9-13)10-15(17(21)22)18-16(20)11-23-14-4-2-1-3-5-14/h1-9,15,19H,10-11H2,(H,18,20)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4558 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.33154	SlogP: 0.24837	Reactive groups: 0

Topological Properties
Globularity: 0.0834052	Sterimol/B1: 3.48631	Sterimol/B2: 3.63661	Sterimol/B3: 5.62854
Sterimol/B4: 6.53691	Sterimol/L: 14.5062

Surface and Volume Properties
Accessible surface: 568.349	Positive charged surface: 308.521	Negative charged surface: 259.828	Volume: 294.875
Hydrophobic surface: 396.192	Hydrophilic surface: 172.157

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:

MMs00833996
CHEMDIV-ZINC00123511