MMsINC Database Search


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MMsINC code: MMs00523922

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O(C)c1cc(ccc1OC)C(Cc1ccccc1)CNC(=O)C(C)C

InChI:

InChI=1/C21H27NO3/c1-15(2)21(23)22-14-18(12-16-8-6-5-7-9-16)17-10-11-19(24-3)20(13-17)25-4/h5-11,13,15,18H,12,14H2,1-4H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5686 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -3.80807	SlogP: 3.80227	Reactive groups: 0

Topological Properties
Globularity: 0.165294	Sterimol/B1: 4.47761	Sterimol/B2: 4.80175	Sterimol/B3: 5.84123
Sterimol/B4: 6.41768	Sterimol/L: 16.3285

Surface and Volume Properties
Accessible surface: 635.825	Positive charged surface: 459.711	Negative charged surface: 176.114	Volume: 357.125
Hydrophobic surface: 547.437	Hydrophilic surface: 88.388

Pharmacophoric Properties
Hydrogen bond donors: 1	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.