MMsINC Database Search


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MMsINC code: MMs01743739

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O(C)c1cc(OC)ccc1CCC(NC(=O)CCc1ccccc1)C

InChI:

InChI=1/C21H27NO3/c1-16(22-21(23)14-10-17-7-5-4-6-8-17)9-11-18-12-13-19(24-2)15-20(18)25-3/h4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3639 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -3.93351	SlogP: 3.77384	Reactive groups: 0

Topological Properties
Globularity: 0.0601835	Sterimol/B1: 2.23033	Sterimol/B2: 2.45915	Sterimol/B3: 5.65339
Sterimol/B4: 8.66362	Sterimol/L: 19.0781

Surface and Volume Properties
Accessible surface: 678.44	Positive charged surface: 479.715	Negative charged surface: 198.725	Volume: 355.75
Hydrophobic surface: 612.371	Hydrophilic surface: 66.069

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.