MMsINC Database Search


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MMsINC code: MMs00366121

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O1c2c(OCC1CNC(=O)c1ccccc1C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C23H19NO4/c25-22(16-8-2-1-3-9-16)18-10-4-5-11-19(18)23(26)24-14-17-15-27-20-12-6-7-13-21(20)28-17/h1-13,17H,14-15H2,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.008 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -5.64776	SlogP: 3.4874	Reactive groups: 0

Topological Properties
Globularity: 0.0554589	Sterimol/B1: 2.34451	Sterimol/B2: 3.27067	Sterimol/B3: 5.04637
Sterimol/B4: 9.09474	Sterimol/L: 17.1629

Surface and Volume Properties
Accessible surface: 644.612	Positive charged surface: 381.115	Negative charged surface: 263.497	Volume: 354.125
Hydrophobic surface: 580.307	Hydrophilic surface: 64.305

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.