MMsINC Database Search


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MMsINC code: MMs01557358

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)C(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C19H21NO3/c1-13-9-10-17(11-14(13)2)19(22)23-15(3)18(21)20-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8931 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.98213	SlogP: 3.43154	Reactive groups: 0

Topological Properties
Globularity: 0.0451965	Sterimol/B1: 2.93538	Sterimol/B2: 3.54678	Sterimol/B3: 4.48467
Sterimol/B4: 5.26094	Sterimol/L: 19.5664

Surface and Volume Properties
Accessible surface: 617.44	Positive charged surface: 362.267	Negative charged surface: 255.172	Volume: 315
Hydrophobic surface: 519.83	Hydrophilic surface: 97.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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.