MMsINC Database Search


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MMsINC code: MMs00101620

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C16H22N2O5/c1-21-12-8-11(9-13(22-2)14(12)23-3)16(20)18-6-4-10(5-7-18)15(17)19/h8-10H,4-7H2,1-3H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7561 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.16358	SlogP: 1.0499	Reactive groups: 0

Topological Properties
Globularity: 0.166759	Sterimol/B1: 2.02302	Sterimol/B2: 3.60575	Sterimol/B3: 4.49601
Sterimol/B4: 9.08178	Sterimol/L: 14.3289

Surface and Volume Properties
Accessible surface: 561.761	Positive charged surface: 454.031	Negative charged surface: 107.73	Volume: 301.625
Hydrophobic surface: 411.671	Hydrophilic surface: 150.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.