MMsINC Database Search


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MMsINC code: MMs02525856

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O(C(=O)CCNC(=O)CNC(OCc1ccccc1)=O)CC

InChI:

InChI=1/C15H20N2O5/c1-2-21-14(19)8-9-16-13(18)10-17-15(20)22-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,18)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0763 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.3977	SlogP: 1.2486	Reactive groups: 1

Topological Properties
Globularity: 0.0217643	Sterimol/B1: 3.42555	Sterimol/B2: 3.61794	Sterimol/B3: 3.6186
Sterimol/B4: 4.26591	Sterimol/L: 22.4891

Surface and Volume Properties
Accessible surface: 622.608	Positive charged surface: 418.169	Negative charged surface: 204.439	Volume: 296.25
Hydrophobic surface: 435.459	Hydrophilic surface: 187.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.