MMsINC Database Search


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MMsINC code: MMs02181852

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

OC(=O)C1(CCCCC1)C=1CCCCC=1

InChI:

InChI=1/C13H20O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h7H,1-6,8-10H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.357 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -3.40089	SlogP: 3.5219	Reactive groups: 0

Topological Properties
Globularity: 0.182714	Sterimol/B1: 2.73909	Sterimol/B2: 3.24119	Sterimol/B3: 4.16811
Sterimol/B4: 4.39898	Sterimol/L: 12.0395

Surface and Volume Properties
Accessible surface: 406.769	Positive charged surface: 313.123	Negative charged surface: 93.6461	Volume: 216.625
Hydrophobic surface: 335.69	Hydrophilic surface: 71.079

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

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

MMs02181853
MDPI-ZINC03848545