MMsINC Database Search


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MMsINC code: MMs01536471

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OC(C(=O)NC1CC1)C)=O

InChI:

InChI=1/C19H19NO4/c1-12(18(22)20-16-8-9-16)24-19(23)15-4-2-13(3-5-15)14-6-10-17(21)11-7-14/h2-7,10-12,16,21H,8-9H2,1H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6984 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.8832	SlogP: 2.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0273069	Sterimol/B1: 2.2839	Sterimol/B2: 2.78414	Sterimol/B3: 5.11975
Sterimol/B4: 5.81272	Sterimol/L: 20.1856

Surface and Volume Properties
Accessible surface: 616.587	Positive charged surface: 339.128	Negative charged surface: 267.102	Volume: 314.875
Hydrophobic surface: 427.102	Hydrophilic surface: 189.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.