MMsINC Database Search


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MMsINC code: MMs02348115

Type: Neutral
Formula: C₂₃H₃₂O₂

SMILES:

O(CCCC)c1ccc(cc1)C(C)(C)c1ccc(OCCCC)cc1

InChI:

InChI=1/C23H32O2/c1-5-7-17-24-21-13-9-19(10-14-21)23(3,4)20-11-15-22(16-12-20)25-18-8-6-2/h9-16H,5-8,17-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9714 kcal/mol

Physical Properties
Molecular Weight: 340.507 g/mol	logS: -6.72086	SlogP: 6.3703	Reactive groups: 0

Topological Properties
Globularity: 0.0480807	Sterimol/B1: 2.8194	Sterimol/B2: 3.9175	Sterimol/B3: 4.13402
Sterimol/B4: 9.39062	Sterimol/L: 20.8309

Surface and Volume Properties
Accessible surface: 698.271	Positive charged surface: 492.239	Negative charged surface: 206.032	Volume: 375.75
Hydrophobic surface: 606.466	Hydrophilic surface: 91.805

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.