MMsINC Database Search


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MMsINC code: MMs00783451

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1c2cc(ccc2OC1)C(NC(=O)C(CC)c1ccccc1)C

InChI:

InChI=1/C19H21NO3/c1-3-16(14-7-5-4-6-8-14)19(21)20-13(2)15-9-10-17-18(11-15)23-12-22-17/h4-11,13,16H,3,12H2,1-2H3,(H,20,21)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0274 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.35968	SlogP: 3.8818	Reactive groups: 0

Topological Properties
Globularity: 0.0904539	Sterimol/B1: 2.37094	Sterimol/B2: 4.08448	Sterimol/B3: 4.10778
Sterimol/B4: 7.16871	Sterimol/L: 17.3462

Surface and Volume Properties
Accessible surface: 573.27	Positive charged surface: 368.758	Negative charged surface: 204.512	Volume: 308.5
Hydrophobic surface: 456.64	Hydrophilic surface: 116.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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.