MMsINC Database Search


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MMsINC code: MMs00136743

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

o1cccc1CNC(=O)CC(c1cc(ccc1O)C)c1ccccc1

InChI:

InChI=1/C21H21NO3/c1-15-9-10-20(23)19(12-15)18(16-6-3-2-4-7-16)13-21(24)22-14-17-8-5-11-25-17/h2-12,18,23H,13-14H2,1H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9437 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -4.7483	SlogP: 4.39842	Reactive groups: 0

Topological Properties
Globularity: 0.183323	Sterimol/B1: 2.48673	Sterimol/B2: 2.58042	Sterimol/B3: 6.77326
Sterimol/B4: 8.42811	Sterimol/L: 15.7845

Surface and Volume Properties
Accessible surface: 614.156	Positive charged surface: 359.463	Negative charged surface: 254.693	Volume: 334.5
Hydrophobic surface: 525.423	Hydrophilic surface: 88.733

Pharmacophoric Properties
Hydrogen bond donors: 2	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.