MMsINC Database Search


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MMsINC code: MMs00151389

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O1c2cc(ccc2OC1)CN1C(O)(c2c(cccc2)C1=O)Cc1ccccc1

InChI:

InChI=1/C23H19NO4/c25-22-18-8-4-5-9-19(18)23(26,13-16-6-2-1-3-7-16)24(22)14-17-10-11-20-21(12-17)28-15-27-20/h1-12,26H,13-15H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.642 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -4.95321	SlogP: 4.03697	Reactive groups: 0

Topological Properties
Globularity: 0.120726	Sterimol/B1: 3.00181	Sterimol/B2: 3.5418	Sterimol/B3: 4.35647
Sterimol/B4: 8.97642	Sterimol/L: 15.0783

Surface and Volume Properties
Accessible surface: 588.291	Positive charged surface: 352.732	Negative charged surface: 235.559	Volume: 350.875
Hydrophobic surface: 477.427	Hydrophilic surface: 110.864

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.