MMsINC Database Search


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MMsINC code: MMs02808912

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

Oc1cc2c(n(c(C)c2C(OC)=O)-c2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C19H19NO3/c1-11-7-12(2)9-14(8-11)20-13(3)18(19(22)23-4)16-10-15(21)5-6-17(16)20/h5-10,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.633 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.67366	SlogP: 4.04796	Reactive groups: 0

Topological Properties
Globularity: 0.130074	Sterimol/B1: 2.42377	Sterimol/B2: 4.87063	Sterimol/B3: 5.94758
Sterimol/B4: 6.17322	Sterimol/L: 14.3162

Surface and Volume Properties
Accessible surface: 580.668	Positive charged surface: 360.72	Negative charged surface: 214.027	Volume: 308.875
Hydrophobic surface: 487.863	Hydrophilic surface: 92.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.