MMsINC Database Search


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MMsINC code: MMs00610908

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O(C)c1c(cccc1OC)C(=O)NC(C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C21H27NO3/c1-6-14(2)16-10-12-17(13-11-16)15(3)22-21(23)18-8-7-9-19(24-4)20(18)25-5/h7-15H,6H2,1-5H3,(H,22,23)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9835 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -5.74646	SlogP: 4.8038	Reactive groups: 0

Topological Properties
Globularity: 0.0616577	Sterimol/B1: 2.54777	Sterimol/B2: 2.68862	Sterimol/B3: 5.17477
Sterimol/B4: 7.31586	Sterimol/L: 18.851

Surface and Volume Properties
Accessible surface: 647.184	Positive charged surface: 459.417	Negative charged surface: 187.768	Volume: 358.625
Hydrophobic surface: 550.687	Hydrophilic surface: 96.497

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.