MMsINC Database Search


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MMsINC code: MMs01601877

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O(C(=O)c1ccc(cc1)COC)C(C(=O)NC(=O)NC)C

InChI:

InChI=1/C14H18N2O5/c1-9(12(17)16-14(19)15-2)21-13(18)11-6-4-10(5-7-11)8-20-3/h4-7,9H,8H2,1-3H3,(H2,15,16,17,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5801 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -2.61112	SlogP: 1.1003	Reactive groups: 0

Topological Properties
Globularity: 0.0278468	Sterimol/B1: 2.32474	Sterimol/B2: 2.48055	Sterimol/B3: 3.97408
Sterimol/B4: 6.30413	Sterimol/L: 19.5227

Surface and Volume Properties
Accessible surface: 573.962	Positive charged surface: 407.032	Negative charged surface: 166.93	Volume: 277.25
Hydrophobic surface: 401.461	Hydrophilic surface: 172.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.