MMsINC Database Search


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MMsINC code: MMs02107949

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(C(OCC)=O)c1ccccc1)c1ccccc1-n1cccc1

InChI:

InChI=1/C20H19NO3/c1-2-23-20(22)19(16-10-4-3-5-11-16)24-18-13-7-6-12-17(18)21-14-8-9-15-21/h3-15,19H,2H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.501 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.09963	SlogP: 4.256	Reactive groups: 0

Topological Properties
Globularity: 0.232876	Sterimol/B1: 2.95607	Sterimol/B2: 2.96301	Sterimol/B3: 6.20076
Sterimol/B4: 7.47933	Sterimol/L: 13.549

Surface and Volume Properties
Accessible surface: 591.501	Positive charged surface: 346.625	Negative charged surface: 244.876	Volume: 323.5
Hydrophobic surface: 512.125	Hydrophilic surface: 79.376

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.