MMsINC Database Search


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MMsINC code: MMs02355984

Type: Neutral
Formula: C₂₁H₃₄O₂

SMILES:

O(C\C=C(/CCCC(OCCC)(C)C)\C)c1ccc(cc1)CC

InChI:

InChI=1/C21H34O2/c1-6-16-23-21(4,5)15-8-9-18(3)14-17-22-20-12-10-19(7-2)11-13-20/h10-14H,6-9,15-17H2,1-5H3/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.676 kcal/mol

Physical Properties
Molecular Weight: 318.501 g/mol	logS: -5.18557	SlogP: 5.94957	Reactive groups: 0

Topological Properties
Globularity: 0.0657893	Sterimol/B1: 2.09022	Sterimol/B2: 3.45435	Sterimol/B3: 5.21777
Sterimol/B4: 8.07246	Sterimol/L: 20.5253

Surface and Volume Properties
Accessible surface: 688.611	Positive charged surface: 487.153	Negative charged surface: 201.459	Volume: 367
Hydrophobic surface: 588.396	Hydrophilic surface: 100.215

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.