MMsINC Database Search


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MMsINC code: MMs00519097

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O1C(C(O)(N(Cc2cc(OC)ccc2)C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-27-20-14-8-9-17(15-20)16-24-22(25)28-21(18-10-4-2-5-11-18)23(24,26)19-12-6-3-7-13-19/h2-15,21,26H,16H2,1H3/t21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.586 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.09028	SlogP: 4.9074	Reactive groups: 0

Topological Properties
Globularity: 0.119112	Sterimol/B1: 3.29826	Sterimol/B2: 4.14831	Sterimol/B3: 4.43635
Sterimol/B4: 5.69554	Sterimol/L: 17.2448

Surface and Volume Properties
Accessible surface: 592.14	Positive charged surface: 372.862	Negative charged surface: 219.278	Volume: 358
Hydrophobic surface: 508.856	Hydrophilic surface: 83.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.