MMsINC Database Search


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MMsINC code: MMs02302026

Type: Neutral
Formula: C₁₅H₂₂N₂O₅

SMILES:

OC(=O)CCc1ccc(NC(=O)CN(CCO)CCO)cc1

InChI:

InChI=1/C15H22N2O5/c18-9-7-17(8-10-19)11-14(20)16-13-4-1-12(2-5-13)3-6-15(21)22/h1-2,4-5,18-19H,3,6-11H2,(H,16,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7999 kcal/mol

Physical Properties
Molecular Weight: 310.35 g/mol	logS: -0.99257	SlogP: -0.07113	Reactive groups: 0

Topological Properties
Globularity: 0.0708853	Sterimol/B1: 3.7136	Sterimol/B2: 4.30538	Sterimol/B3: 4.46269
Sterimol/B4: 4.7968	Sterimol/L: 17.8421

Surface and Volume Properties
Accessible surface: 579.04	Positive charged surface: 429.856	Negative charged surface: 149.184	Volume: 293.625
Hydrophobic surface: 358.184	Hydrophilic surface: 220.856

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.