MMsINC Database Search


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MMsINC code: MMs01580288

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C(=O)c1ncccc1)CC(=O)NCc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H16N2O5/c1-23-16(21)13-7-5-12(6-8-13)10-19-15(20)11-24-17(22)14-4-2-3-9-18-14/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6239 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -2.98359	SlogP: 1.6078	Reactive groups: 0

Topological Properties
Globularity: 0.0261591	Sterimol/B1: 2.72757	Sterimol/B2: 3.1311	Sterimol/B3: 4.26556
Sterimol/B4: 5.06521	Sterimol/L: 21.5996

Surface and Volume Properties
Accessible surface: 613.385	Positive charged surface: 402.253	Negative charged surface: 211.132	Volume: 302.875
Hydrophobic surface: 455.395	Hydrophilic surface: 157.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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.