MMsINC Database Search


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MMsINC code: MMs02104980

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)C1CN(CC1C(=O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H19NO3/c1-23-19(22)17-13-20(15-10-6-3-7-11-15)12-16(17)18(21)14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.837 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.48151	SlogP: 2.7949	Reactive groups: 0

Topological Properties
Globularity: 0.0988715	Sterimol/B1: 2.34598	Sterimol/B2: 3.29147	Sterimol/B3: 4.58805
Sterimol/B4: 10.6744	Sterimol/L: 15.0755

Surface and Volume Properties
Accessible surface: 568.341	Positive charged surface: 351.869	Negative charged surface: 216.473	Volume: 304.625
Hydrophobic surface: 502.95	Hydrophilic surface: 65.391

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