MMsINC Database Search


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MMsINC code: MMs00297898

Type: Neutral
Formula: C₁₃H₁₇NO₅

SMILES:

O1CC(O)C(O)C(O)C1Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C13H17NO5/c1-7(15)8-2-4-9(5-3-8)14-13-12(18)11(17)10(16)6-19-13/h2-5,10-14,16-18H,6H2,1H3/t10-,11-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.268 kcal/mol

Physical Properties
Molecular Weight: 267.281 g/mol	logS: -1.0582	SlogP: -0.2599	Reactive groups: 0

Topological Properties
Globularity: 0.0546979	Sterimol/B1: 3.24656	Sterimol/B2: 3.4284	Sterimol/B3: 3.85803
Sterimol/B4: 3.87629	Sterimol/L: 15.4902

Surface and Volume Properties
Accessible surface: 487.097	Positive charged surface: 322.784	Negative charged surface: 164.313	Volume: 245.25
Hydrophobic surface: 305.118	Hydrophilic surface: 181.979

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.