MMsINC Database Search


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MMsINC code: MMs03026650

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

OC(=O)C(C)C=1CCC(CC=1)C1(CCCC1)C

InChI:

InChI=1/C15H24O2/c1-11(14(16)17)12-5-7-13(8-6-12)15(2)9-3-4-10-15/h5,11,13H,3-4,6-10H2,1-2H3,(H,16,17)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5113 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -4.74478	SlogP: 4.0139	Reactive groups: 0

Topological Properties
Globularity: 0.142592	Sterimol/B1: 2.24138	Sterimol/B2: 3.21444	Sterimol/B3: 4.00554
Sterimol/B4: 5.43843	Sterimol/L: 13.8778

Surface and Volume Properties
Accessible surface: 464.805	Positive charged surface: 335.449	Negative charged surface: 129.356	Volume: 252.875
Hydrophobic surface: 336.37	Hydrophilic surface: 128.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03026651
PUBCHEM-ZINC03628508