MMsINC Database Search


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MMsINC code: MMs01439542

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O(CC)c1cc(ccc1O)C(=O)CCC(OCC(=O)N)=O

InChI:

InChI=1/C14H17NO6/c1-2-20-12-7-9(3-4-11(12)17)10(16)5-6-14(19)21-8-13(15)18/h3-4,7,17H,2,5-6,8H2,1H3,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.254 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -2.156	SlogP: 0.7823	Reactive groups: 1

Topological Properties
Globularity: 0.00964222	Sterimol/B1: 2.40015	Sterimol/B2: 2.41921	Sterimol/B3: 2.5744
Sterimol/B4: 7.15971	Sterimol/L: 18.9363

Surface and Volume Properties
Accessible surface: 561.978	Positive charged surface: 378.401	Negative charged surface: 183.577	Volume: 268.75
Hydrophobic surface: 299.884	Hydrophilic surface: 262.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.