MMsINC Database Search


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MMsINC code: MMs02300607

Type: Neutral
Formula: C₁₅H₂₆O₂

SMILES:

O(C(=O)CCCC)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3/t11-,12+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8933 kcal/mol

Physical Properties
Molecular Weight: 238.371 g/mol	logS: -4.04136	SlogP: 3.9346	Reactive groups: 1

Topological Properties
Globularity: 0.106583	Sterimol/B1: 3.56797	Sterimol/B2: 3.67113	Sterimol/B3: 4.22392
Sterimol/B4: 4.50865	Sterimol/L: 15.733

Surface and Volume Properties
Accessible surface: 498.62	Positive charged surface: 366.275	Negative charged surface: 132.345	Volume: 264.25
Hydrophobic surface: 401.437	Hydrophilic surface: 97.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.