MMsINC Database Search


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MMsINC code: MMs02286131

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OC)=O)C(=O)N

InChI:

InChI=1/C17H20N2O5/c1-23-16(21)14-12-8-7-11(19(12)17(18)22)9-13(14)24-15(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H2,18,22)/t11-,12+,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5931 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.84804	SlogP: 1.3166	Reactive groups: 0

Topological Properties
Globularity: 0.179318	Sterimol/B1: 2.11246	Sterimol/B2: 4.07007	Sterimol/B3: 4.12035
Sterimol/B4: 8.4447	Sterimol/L: 14.8244

Surface and Volume Properties
Accessible surface: 544.82	Positive charged surface: 361.014	Negative charged surface: 183.806	Volume: 300.75
Hydrophobic surface: 391.074	Hydrophilic surface: 153.746

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

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.