MMsINC Database Search


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MMsINC code: MMs00518686

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1C(Cc2ccccc2)(C)C(O)(N(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C19H21NO3/c1-18(13-15-9-5-3-6-10-15)19(2,22)20(17(21)23-18)14-16-11-7-4-8-12-16/h3-12,22H,13-14H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7861 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.98789	SlogP: 3.61507	Reactive groups: 0

Topological Properties
Globularity: 0.128295	Sterimol/B1: 2.93491	Sterimol/B2: 3.97956	Sterimol/B3: 4.65295
Sterimol/B4: 6.77348	Sterimol/L: 14.7372

Surface and Volume Properties
Accessible surface: 531.776	Positive charged surface: 305.191	Negative charged surface: 226.585	Volume: 310.75
Hydrophobic surface: 436.608	Hydrophilic surface: 95.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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.