MMsINC Database Search


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MMsINC code: MMs02028841

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O1C(Cc2c(ccc(c2)C(=O)Nc2ccc(OC)cc2)C1=O)c1ccccc1

InChI:

InChI=1/C23H19NO4/c1-27-19-10-8-18(9-11-19)24-22(25)16-7-12-20-17(13-16)14-21(28-23(20)26)15-5-3-2-4-6-15/h2-13,21H,14H2,1H3,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.674 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -5.73875	SlogP: 4.49717	Reactive groups: 0

Topological Properties
Globularity: 0.027687	Sterimol/B1: 2.19612	Sterimol/B2: 3.34905	Sterimol/B3: 4.08573
Sterimol/B4: 7.70379	Sterimol/L: 20.8646

Surface and Volume Properties
Accessible surface: 641.875	Positive charged surface: 381.865	Negative charged surface: 260.01	Volume: 355.125
Hydrophobic surface: 539.101	Hydrophilic surface: 102.774

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.