MMsINC Database Search


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MMsINC code: MMs01467770

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C21H23NO4/c23-19-12-10-16(11-13-19)15-6-8-17(9-7-15)21(25)26-14-20(24)22-18-4-2-1-3-5-18/h6-13,18,23H,1-5,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9976 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.47475	SlogP: 3.6649	Reactive groups: 0

Topological Properties
Globularity: 0.0159041	Sterimol/B1: 3.15251	Sterimol/B2: 3.16002	Sterimol/B3: 3.55209
Sterimol/B4: 6.36261	Sterimol/L: 21.5803

Surface and Volume Properties
Accessible surface: 651.526	Positive charged surface: 407.783	Negative charged surface: 232.672	Volume: 343.625
Hydrophobic surface: 517.669	Hydrophilic surface: 133.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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.