MMsINC Database Search


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MMsINC code: MMs03150924

Type: Neutral
Formula: C₃₀H₃₄O₂

SMILES:

O=C(CCCCC)c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)CCCCC

InChI:

InChI=1/C30H34O2/c1-3-5-7-9-29(31)27-19-15-25(16-20-27)23-11-13-24(14-12-23)26-17-21-28(22-18-26)30(32)10-8-6-4-2/h11-22H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.494 kcal/mol

Physical Properties
Molecular Weight: 426.6 g/mol	logS: -10.357	SlogP: 8.5466	Reactive groups: 0

Topological Properties
Globularity: 0.00376476	Sterimol/B1: 2.05802	Sterimol/B2: 2.37585	Sterimol/B3: 2.37835
Sterimol/B4: 7.02921	Sterimol/L: 29.9113

Surface and Volume Properties
Accessible surface: 831.225	Positive charged surface: 503.908	Negative charged surface: 301.729	Volume: 465
Hydrophobic surface: 722.62	Hydrophilic surface: 108.605

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.