MMsINC Database Search


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MMsINC code: MMs02364001

Type: Neutral
Formula: C₂₃H₂₆O₄

SMILES:

O(C(=O)CCC1(c2c(-c3c1cccc3)cccc2)CCC(OCC)=O)CC

InChI:

InChI=1/C23H26O4/c1-3-26-21(24)13-15-23(16-14-22(25)27-4-2)19-11-7-5-9-17(19)18-10-6-8-12-20(18)23/h5-12H,3-4,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8845 kcal/mol

Physical Properties
Molecular Weight: 366.457 g/mol	logS: -5.6694	SlogP: 4.6397	Reactive groups: 1

Topological Properties
Globularity: 0.19356	Sterimol/B1: 3.44478	Sterimol/B2: 5.78592	Sterimol/B3: 6.19453
Sterimol/B4: 6.23018	Sterimol/L: 19.4573

Surface and Volume Properties
Accessible surface: 670.543	Positive charged surface: 441.451	Negative charged surface: 228.138	Volume: 374
Hydrophobic surface: 544.054	Hydrophilic surface: 126.489

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.