MMsINC Database Search


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MMsINC code: MMs00523581

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O1C(CC(C)(C)c2ccccc2)(C)C(O)(N(CCc2ccccc2)C1=O)C

InChI:

InChI=1/C23H29NO3/c1-21(2,19-13-9-6-10-14-19)17-22(3)23(4,26)24(20(25)27-22)16-15-18-11-7-5-8-12-18/h5-14,26H,15-17H2,1-4H3/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.857 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -5.28157	SlogP: 4.51637	Reactive groups: 0

Topological Properties
Globularity: 0.0974901	Sterimol/B1: 3.2672	Sterimol/B2: 3.96393	Sterimol/B3: 4.87698
Sterimol/B4: 5.19563	Sterimol/L: 17.6707

Surface and Volume Properties
Accessible surface: 617.126	Positive charged surface: 368.71	Negative charged surface: 248.415	Volume: 373
Hydrophobic surface: 498.008	Hydrophilic surface: 119.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.