MMsINC Database Search


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MMsINC code: MMs01572053

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1cc(C(OCC(=O)NC(C)c2ccccc2)=O)c(O)cc1

InChI:

InChI=1/C18H19NO5/c1-12(13-6-4-3-5-7-13)19-17(21)11-24-18(22)15-10-14(23-2)8-9-16(15)20/h3-10,12,20H,11H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6404 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.72272	SlogP: 2.5305	Reactive groups: 0

Topological Properties
Globularity: 0.0330488	Sterimol/B1: 2.08317	Sterimol/B2: 3.75721	Sterimol/B3: 5.3261
Sterimol/B4: 6.35545	Sterimol/L: 18.5362

Surface and Volume Properties
Accessible surface: 609.358	Positive charged surface: 392.791	Negative charged surface: 216.567	Volume: 311.875
Hydrophobic surface: 461.943	Hydrophilic surface: 147.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.