MMsINC Database Search


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MMsINC code: MMs02879735

Type: Neutral
Formula: C₂₃H₃₀O₃

SMILES:

O(C(=O)c1ccc(cc1)CCCC)c1ccc(OCCCCCC)cc1

InChI:

InChI=1/C23H30O3/c1-3-5-7-8-18-25-21-14-16-22(17-15-21)26-23(24)20-12-10-19(11-13-20)9-6-4-2/h10-17H,3-9,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6358 kcal/mol

Physical Properties
Molecular Weight: 354.49 g/mol	logS: -7.64354	SlogP: 6.20747	Reactive groups: 0

Topological Properties
Globularity: 0.0144963	Sterimol/B1: 2.73156	Sterimol/B2: 3.10381	Sterimol/B3: 3.67479
Sterimol/B4: 5.75951	Sterimol/L: 26.4678

Surface and Volume Properties
Accessible surface: 733.126	Positive charged surface: 507.467	Negative charged surface: 225.659	Volume: 381.25
Hydrophobic surface: 650.201	Hydrophilic surface: 82.925

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: 0

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Ions/Tautomers related molecules: no related molecules available.