MMsINC Database Search


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MMsINC code: MMs02240435

Type: Neutral
Formula: C₁₄H₁₉NO₆

SMILES:

O(C(OCCCOC)=O)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C14H19NO6/c1-19-7-2-8-20-14(18)21-11-5-3-10(4-6-11)9-12(15)13(16)17/h3-6,12H,2,7-9,15H2,1H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2647 kcal/mol

Physical Properties
Molecular Weight: 297.307 g/mol	logS: -1.8745	SlogP: 1.19287	Reactive groups: 0

Topological Properties
Globularity: 0.021577	Sterimol/B1: 2.77787	Sterimol/B2: 3.28707	Sterimol/B3: 3.54373
Sterimol/B4: 4.13407	Sterimol/L: 20.7819

Surface and Volume Properties
Accessible surface: 584.338	Positive charged surface: 410.925	Negative charged surface: 173.413	Volume: 279.625
Hydrophobic surface: 382.796	Hydrophilic surface: 201.542

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.