MMsINC Database Search


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MMsINC code: MMs03026676

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

OC(=O)C(C)C=1CCC(CC=1)C1CCCCC1

InChI:

InChI=1/C15H24O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7,11,13-14H,2-6,8-10H2,1H3,(H,16,17)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5178 kcal/mol

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

Topological Properties
Globularity: 0.0844955	Sterimol/B1: 2.20533	Sterimol/B2: 3.68938	Sterimol/B3: 3.9246
Sterimol/B4: 4.90427	Sterimol/L: 14.9356

Surface and Volume Properties
Accessible surface: 469.328	Positive charged surface: 352.465	Negative charged surface: 116.863	Volume: 253.5
Hydrophobic surface: 357.111	Hydrophilic surface: 112.217

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

MMs03026677
PUBCHEM-ZINC03628526