MMsINC Database Search


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MMsINC code: MMs01546672

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C23H27NO4/c1-17-13-18(2)15-24(14-17)21(25)16-28-22(26)23(27,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,27H,13-16H2,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.796 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -4.55624	SlogP: 3.2817	Reactive groups: 0

Topological Properties
Globularity: 0.115579	Sterimol/B1: 2.57303	Sterimol/B2: 3.09477	Sterimol/B3: 6.21514
Sterimol/B4: 7.91844	Sterimol/L: 16.9924

Surface and Volume Properties
Accessible surface: 682.337	Positive charged surface: 435.34	Negative charged surface: 246.997	Volume: 378.5
Hydrophobic surface: 556.584	Hydrophilic surface: 125.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.