MMsINC Database Search


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MMsINC code: MMs01587462

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(c1ccc(cc1)C(OC(C(=O)NC1CCCC1)C)=O)c1ccccc1

InChI:

InChI=1/C21H23NO4/c1-15(20(23)22-17-7-5-6-8-17)25-21(24)16-11-13-19(14-12-16)26-18-9-3-2-4-10-18/h2-4,9-15,17H,5-8H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2654 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.00502	SlogP: 4.083	Reactive groups: 0

Topological Properties
Globularity: 0.0392877	Sterimol/B1: 2.21828	Sterimol/B2: 3.11023	Sterimol/B3: 4.35661
Sterimol/B4: 5.80454	Sterimol/L: 21.1691

Surface and Volume Properties
Accessible surface: 655.947	Positive charged surface: 403.971	Negative charged surface: 251.975	Volume: 350.625
Hydrophobic surface: 567.133	Hydrophilic surface: 88.814

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.