MMsINC Database Search


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MMsINC code: MMs00074749

Type: Neutral
Formula: C₁₇H₁₉NO₆

SMILES:

o1cccc1C(=O)NC(CC(O)=O)c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C17H19NO6/c1-3-23-13-7-6-11(9-15(13)22-2)12(10-16(19)20)18-17(21)14-5-4-8-24-14/h4-9,12H,3,10H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3699 kcal/mol

Physical Properties
Molecular Weight: 333.34 g/mol	logS: -3.35621	SlogP: 2.7282	Reactive groups: 0

Topological Properties
Globularity: 0.120295	Sterimol/B1: 2.78065	Sterimol/B2: 4.19811	Sterimol/B3: 4.56822
Sterimol/B4: 8.58461	Sterimol/L: 16.5421

Surface and Volume Properties
Accessible surface: 596.873	Positive charged surface: 387.169	Negative charged surface: 209.705	Volume: 308.25
Hydrophobic surface: 433.701	Hydrophilic surface: 163.172

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00074750
ASINEX-ZINC00100002