MMsINC Database Search


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MMsINC code: MMs02179614

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

O(CC1(CCC(C)C1(C)C)C)C(=O)Cc1ccccc1

InChI:

InChI=1/C18H26O2/c1-14-10-11-18(4,17(14,2)3)13-20-16(19)12-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.383 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -5.23466	SlogP: 4.23467	Reactive groups: 1

Topological Properties
Globularity: 0.0951029	Sterimol/B1: 3.2682	Sterimol/B2: 3.7143	Sterimol/B3: 4.42027
Sterimol/B4: 4.67856	Sterimol/L: 16.4792

Surface and Volume Properties
Accessible surface: 538.802	Positive charged surface: 359.911	Negative charged surface: 178.891	Volume: 297.125
Hydrophobic surface: 449.711	Hydrophilic surface: 89.091

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.