MMsINC Database Search


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MMsINC code: MMs01753665

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(CC)c1ccc(cc1)CC(OCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C19H17NO5/c1-2-24-14-9-7-13(8-10-14)11-17(21)25-12-20-18(22)15-5-3-4-6-16(15)19(20)23/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7705 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.25536	SlogP: 2.42467	Reactive groups: 1

Topological Properties
Globularity: 0.0400639	Sterimol/B1: 2.85145	Sterimol/B2: 3.56254	Sterimol/B3: 3.97393
Sterimol/B4: 7.24456	Sterimol/L: 17.2415

Surface and Volume Properties
Accessible surface: 599.785	Positive charged surface: 378.902	Negative charged surface: 220.882	Volume: 313
Hydrophobic surface: 467.468	Hydrophilic surface: 132.317

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

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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Ions/Tautomers related molecules: no related molecules available.