MMsINC Database Search


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MMsINC code: MMs01385149

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H23NO3/c1-15(8-9-16-6-4-3-5-7-16)22-21(23)12-17-14-25-20-13-18(24-2)10-11-19(17)20/h3-7,10-11,13-15H,8-9,12H2,1-2H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6566 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.44654	SlogP: 4.12134	Reactive groups: 0

Topological Properties
Globularity: 0.0415036	Sterimol/B1: 2.18778	Sterimol/B2: 3.30827	Sterimol/B3: 4.14087
Sterimol/B4: 7.60165	Sterimol/L: 20.7989

Surface and Volume Properties
Accessible surface: 640.442	Positive charged surface: 411.788	Negative charged surface: 225.315	Volume: 343.75
Hydrophobic surface: 567.302	Hydrophilic surface: 73.14

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.