MMsINC Database Search


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MMsINC code: MMs00658681

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

O1CCC(CC1C(C)C)(CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H27NO3/c1-17(2)21-16-24(13-15-28-21,18-8-4-3-5-9-18)12-14-25-22(26)19-10-6-7-11-20(19)23(25)27/h3-11,17,21H,12-16H2,1-2H3/t21-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5797 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -5.14076	SlogP: 4.4457	Reactive groups: 0

Topological Properties
Globularity: 0.174054	Sterimol/B1: 2.17993	Sterimol/B2: 4.37119	Sterimol/B3: 4.86809
Sterimol/B4: 11.1213	Sterimol/L: 14.6973

Surface and Volume Properties
Accessible surface: 623.09	Positive charged surface: 394.57	Negative charged surface: 228.519	Volume: 377.375
Hydrophobic surface: 517.748	Hydrophilic surface: 105.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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.