MMsINC Database Search


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MMsINC code: MMs02116012

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)C1CC1/C(=N\OC(=O)c1ccccc1)/C

InChI:

InChI=1/C19H19NO3/c1-13(20-23-19(21)15-6-4-3-5-7-15)17-12-18(17)14-8-10-16(22-2)11-9-14/h3-11,17-18H,12H2,1-2H3/b20-13+/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.587 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.08188	SlogP: 4.0316	Reactive groups: 0

Topological Properties
Globularity: 0.177663	Sterimol/B1: 2.35185	Sterimol/B2: 2.42767	Sterimol/B3: 5.35724
Sterimol/B4: 9.62817	Sterimol/L: 14.449

Surface and Volume Properties
Accessible surface: 559.086	Positive charged surface: 362.618	Negative charged surface: 196.468	Volume: 310.25
Hydrophobic surface: 504.466	Hydrophilic surface: 54.62

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

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.