MMsINC Database Search


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MMsINC code: MMs01428706

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O1C(CN(CC1C)C(=O)c1c2OC(=C(C)C(=O)c2ccc1)c1ccccc1)C

InChI:

InChI=1/C23H23NO4/c1-14-12-24(13-15(2)27-14)23(26)19-11-7-10-18-20(25)16(3)21(28-22(18)19)17-8-5-4-6-9-17/h4-11,14-15H,12-13H2,1-3H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.761 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -5.55148	SlogP: 3.9423	Reactive groups: 1

Topological Properties
Globularity: 0.122594	Sterimol/B1: 4.05226	Sterimol/B2: 4.24613	Sterimol/B3: 5.30498
Sterimol/B4: 7.22149	Sterimol/L: 14.1341

Surface and Volume Properties
Accessible surface: 628.094	Positive charged surface: 392.318	Negative charged surface: 235.775	Volume: 365.125
Hydrophobic surface: 517.949	Hydrophilic surface: 110.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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.