MMsINC Database Search


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MMsINC code: MMs02677408

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

OC(NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-19(2,3)15-11-9-14(10-12-15)17(22)20-18(23)16(21)13-7-5-4-6-8-13/h4-12,18,23H,1-3H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2992 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.32803	SlogP: 2.9152	Reactive groups: 0

Topological Properties
Globularity: 0.0325543	Sterimol/B1: 2.14023	Sterimol/B2: 3.63851	Sterimol/B3: 4.459
Sterimol/B4: 4.80253	Sterimol/L: 18.7936

Surface and Volume Properties
Accessible surface: 578.474	Positive charged surface: 333.896	Negative charged surface: 244.578	Volume: 313.375
Hydrophobic surface: 418.085	Hydrophilic surface: 160.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.