MMsINC Database Search


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MMsINC code: MMs02120581

Type: Neutral
Formula: C₂₆H₃₄O₃

SMILES:

O(CCCCCC)c1ccc(cc1)\C=C\C(Oc1ccc(cc1)CC(CC)C)=O

InChI:

InChI=1/C26H34O3/c1-4-6-7-8-19-28-24-14-9-22(10-15-24)13-18-26(27)29-25-16-11-23(12-17-25)20-21(3)5-2/h9-18,21H,4-8,19-20H2,1-3H3/b18-13+/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1793 kcal/mol

Physical Properties
Molecular Weight: 394.555 g/mol	logS: -8.66458	SlogP: 6.85307	Reactive groups: 0

Topological Properties
Globularity: 0.0132211	Sterimol/B1: 2.48711	Sterimol/B2: 3.45457	Sterimol/B3: 3.87903
Sterimol/B4: 7.71678	Sterimol/L: 27.8039

Surface and Volume Properties
Accessible surface: 792.188	Positive charged surface: 526.263	Negative charged surface: 265.925	Volume: 428.875
Hydrophobic surface: 687.768	Hydrophilic surface: 104.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.