MMsINC Database Search


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MMsINC code: MMs01518813

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1c(cccc1C)CC)=O

InChI:

InChI=1/C18H19NO4/c1-3-13-7-4-6-12(2)17(13)19-16(21)11-23-18(22)14-8-5-9-15(20)10-14/h4-10,20H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5173 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.23725	SlogP: 3.05849	Reactive groups: 0

Topological Properties
Globularity: 0.0862845	Sterimol/B1: 2.51866	Sterimol/B2: 3.70381	Sterimol/B3: 4.70454
Sterimol/B4: 7.77821	Sterimol/L: 17.311

Surface and Volume Properties
Accessible surface: 577.074	Positive charged surface: 345.67	Negative charged surface: 231.405	Volume: 304.125
Hydrophobic surface: 437.917	Hydrophilic surface: 139.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.