MMsINC Database Search


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MMsINC code: MMs00894036

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

o1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)c1ccc(cc1)C)=O

InChI:

InChI=1/C23H21NO5/c1-16-9-11-18(12-10-16)20(25)15-29-23(27)19(14-17-6-3-2-4-7-17)24-22(26)21-8-5-13-28-21/h2-13,19H,14-15H2,1H3,(H,24,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8206 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -6.09329	SlogP: 3.35519	Reactive groups: 0

Topological Properties
Globularity: 0.0210416	Sterimol/B1: 3.16143	Sterimol/B2: 3.21967	Sterimol/B3: 5.58828
Sterimol/B4: 6.56311	Sterimol/L: 19.9689

Surface and Volume Properties
Accessible surface: 678.034	Positive charged surface: 378.08	Negative charged surface: 299.954	Volume: 375
Hydrophobic surface: 573.866	Hydrophilic surface: 104.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.