MMsINC Database Search


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MMsINC code: MMs00430346

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O1c2c(cccc2)C(=O)NC1c1cc(OCC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C23H21NO4/c1-2-26-21-14-17(12-13-20(21)27-15-16-8-4-3-5-9-16)23-24-22(25)18-10-6-7-11-19(18)28-23/h3-14,23H,2,15H2,1H3,(H,24,25)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8704 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.57473	SlogP: 4.8472	Reactive groups: 0

Topological Properties
Globularity: 0.0601077	Sterimol/B1: 2.40452	Sterimol/B2: 3.13981	Sterimol/B3: 4.558
Sterimol/B4: 9.15837	Sterimol/L: 20.2297

Surface and Volume Properties
Accessible surface: 681.781	Positive charged surface: 409.548	Negative charged surface: 272.233	Volume: 363.375
Hydrophobic surface: 576.446	Hydrophilic surface: 105.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.