MMsINC Database Search


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MMsINC code: MMs03502667

Type: Neutral
Formula: C₁₂H₁₇NO₅

SMILES:

Oc1cc(ccc1)CC(N)C(OC(O)C(O)C)=O

InChI:

InChI=1/C12H17NO5/c1-7(14)11(16)18-12(17)10(13)6-8-3-2-4-9(15)5-8/h2-5,7,10-11,14-16H,6,13H2,1H3/t7-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7877 kcal/mol

Physical Properties
Molecular Weight: 255.27 g/mol	logS: -0.96035	SlogP: -0.49563	Reactive groups: 0

Topological Properties
Globularity: 0.0579465	Sterimol/B1: 3.14958	Sterimol/B2: 3.64284	Sterimol/B3: 4.11575
Sterimol/B4: 4.29187	Sterimol/L: 15.4536

Surface and Volume Properties
Accessible surface: 502.417	Positive charged surface: 322.635	Negative charged surface: 179.783	Volume: 237.75
Hydrophobic surface: 266.84	Hydrophilic surface: 235.577

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.