MMsINC Database Search


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MMsINC code: MMs00513020

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O(CC(O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H17NO6/c1-25-19(24)12-6-8-14(9-7-12)26-11-13(21)10-20-17(22)15-4-2-3-5-16(15)18(20)23/h2-9,13,21H,10-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3237 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -3.95864	SlogP: 1.5091	Reactive groups: 0

Topological Properties
Globularity: 0.0357822	Sterimol/B1: 2.51706	Sterimol/B2: 3.91115	Sterimol/B3: 4.03821
Sterimol/B4: 5.33398	Sterimol/L: 20.9157

Surface and Volume Properties
Accessible surface: 625.375	Positive charged surface: 383.873	Negative charged surface: 241.502	Volume: 322.375
Hydrophobic surface: 471.288	Hydrophilic surface: 154.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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.