MMsINC Database Search


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MMsINC code: MMs01571883

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C)c1ccc(cc1NC(=O)c1cc(ccc1)-c1ccc(OC(=O)C)cc1)C

InChI:

InChI=1/C23H21NO4/c1-15-7-12-22(27-3)21(13-15)24-23(26)19-6-4-5-18(14-19)17-8-10-20(11-9-17)28-16(2)25/h4-14H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.59 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.65907	SlogP: 4.84822	Reactive groups: 0

Topological Properties
Globularity: 0.0132283	Sterimol/B1: 1.98874	Sterimol/B2: 2.54029	Sterimol/B3: 3.57117
Sterimol/B4: 9.50232	Sterimol/L: 20.2864

Surface and Volume Properties
Accessible surface: 673.518	Positive charged surface: 393.733	Negative charged surface: 268.94	Volume: 363
Hydrophobic surface: 592.128	Hydrophilic surface: 81.39

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

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.