MMsINC Database Search


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MMsINC code: MMs01430724

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O(C(=O)c1ccc(cc1)CO)C(C(=O)NC(=O)NCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8585 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -2.59315	SlogP: 0.8363	Reactive groups: 0

Topological Properties
Globularity: 0.0275146	Sterimol/B1: 2.52362	Sterimol/B2: 3.05088	Sterimol/B3: 4.09664
Sterimol/B4: 5.13682	Sterimol/L: 19.2986

Surface and Volume Properties
Accessible surface: 570.953	Positive charged surface: 372.971	Negative charged surface: 197.982	Volume: 273.625
Hydrophobic surface: 335.365	Hydrophilic surface: 235.588

Pharmacophoric Properties
Hydrogen bond donors: 3	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.