MMsINC Database Search


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MMsINC code: MMs00966873

Type: Neutral
Formula: C₂₃H₂₄O₄

SMILES:

O(C)c1ccc(cc1)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccccc1C

InChI:

InChI=1/C23H24O4/c1-4-27-23(25)22-20(19-8-6-5-7-15(19)2)13-17(14-21(22)24)16-9-11-18(26-3)12-10-16/h5-12,14,20,22H,4,13H2,1-3H3/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1191 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -5.2695	SlogP: 4.32292	Reactive groups: 1

Topological Properties
Globularity: 0.148005	Sterimol/B1: 2.37069	Sterimol/B2: 4.48006	Sterimol/B3: 5.38384
Sterimol/B4: 9.02322	Sterimol/L: 16.8344

Surface and Volume Properties
Accessible surface: 632.019	Positive charged surface: 406.165	Negative charged surface: 225.855	Volume: 360.375
Hydrophobic surface: 538.078	Hydrophilic surface: 93.941

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.