MMsINC Database Search


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MMsINC code: MMs01587461

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2662 kcal/mol

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

Topological Properties
Globularity: 0.0391002	Sterimol/B1: 2.13194	Sterimol/B2: 3.45771	Sterimol/B3: 4.23394
Sterimol/B4: 7.37682	Sterimol/L: 20.6077

Surface and Volume Properties
Accessible surface: 664.909	Positive charged surface: 411.352	Negative charged surface: 253.557	Volume: 348.5
Hydrophobic surface: 579.257	Hydrophilic surface: 85.652

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.