MMsINC Database Search


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MMsINC code: MMs01429849

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)N(C)C1CCCCC1

InChI:

InChI=1/C23H27NO4/c1-24(20-15-9-4-10-16-20)21(25)17-28-22(26)23(27,18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,20,27H,4,9-10,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.416 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -4.86969	SlogP: 3.5683	Reactive groups: 0

Topological Properties
Globularity: 0.0791498	Sterimol/B1: 2.27812	Sterimol/B2: 3.83727	Sterimol/B3: 5.60921
Sterimol/B4: 7.5262	Sterimol/L: 18.1548

Surface and Volume Properties
Accessible surface: 673.039	Positive charged surface: 439.294	Negative charged surface: 233.745	Volume: 379
Hydrophobic surface: 594.435	Hydrophilic surface: 78.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.