MMsINC Database Search


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MMsINC code: MMs03628092

Type: Neutral
Formula: C₁₄H₁₉NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)c2ccccc2C)C1O

InChI:

InChI=1/C14H19NO6/c1-7-4-2-3-5-8(7)13(19)15-10-12(18)11(17)9(6-16)21-14(10)20/h2-5,9-12,14,16-18,20H,6H2,1H3,(H,15,19)/t9-,10-,11+,12+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9695 kcal/mol

Physical Properties
Molecular Weight: 297.307 g/mol	logS: -1.36698	SlogP: -1.47528	Reactive groups: 0

Topological Properties
Globularity: 0.0650798	Sterimol/B1: 2.10677	Sterimol/B2: 3.24	Sterimol/B3: 3.73449
Sterimol/B4: 6.60891	Sterimol/L: 15.7481

Surface and Volume Properties
Accessible surface: 511.461	Positive charged surface: 351.461	Negative charged surface: 160.001	Volume: 267
Hydrophobic surface: 317.989	Hydrophilic surface: 193.472

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.