MMsINC Database Search


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MMsINC code: MMs01311649

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)CC(=O)Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H29NO3/c1-22(2,3)17-9-7-16(8-10-17)21(26)27-15-20(25)24-19-13-11-18(12-14-19)23(4,5)6/h7-14H,15H2,1-6H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.95 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -7.8022	SlogP: 5.0771	Reactive groups: 0

Topological Properties
Globularity: 0.0239152	Sterimol/B1: 2.38632	Sterimol/B2: 3.86331	Sterimol/B3: 4.85923
Sterimol/B4: 5.83228	Sterimol/L: 21.0507

Surface and Volume Properties
Accessible surface: 694.744	Positive charged surface: 442.739	Negative charged surface: 252.006	Volume: 384.375
Hydrophobic surface: 505.972	Hydrophilic surface: 188.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.