MMsINC Database Search


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MMsINC code: MMs00567861

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

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

InChI:

InChI=1/C23H29NO3/c1-6-27-21(25)15-20(17-9-7-16(2)8-10-17)24-22(26)18-11-13-19(14-12-18)23(3,4)5/h7-14,20H,6,15H2,1-5H3,(H,24,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5617 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -6.40971	SlogP: 4.81232	Reactive groups: 1

Topological Properties
Globularity: 0.0878739	Sterimol/B1: 2.43496	Sterimol/B2: 3.23418	Sterimol/B3: 4.71724
Sterimol/B4: 13.1808	Sterimol/L: 15.9017

Surface and Volume Properties
Accessible surface: 701.301	Positive charged surface: 446.098	Negative charged surface: 255.203	Volume: 385.375
Hydrophobic surface: 570.708	Hydrophilic surface: 130.593

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