MMsINC Database Search


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MMsINC code: MMs02110517

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C22H26O4/c1-5-6-15-25-20(23)16-9-13-19(14-10-16)26-21(24)17-7-11-18(12-8-17)22(2,3)4/h7-14H,5-6,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.767 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -6.94445	SlogP: 5.1602	Reactive groups: 0

Topological Properties
Globularity: 0.0245917	Sterimol/B1: 2.239	Sterimol/B2: 3.25601	Sterimol/B3: 4.03015
Sterimol/B4: 5.85217	Sterimol/L: 23.2341

Surface and Volume Properties
Accessible surface: 687.087	Positive charged surface: 444.79	Negative charged surface: 242.297	Volume: 365.75
Hydrophobic surface: 542.863	Hydrophilic surface: 144.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.