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MMsINC code: MMs02447617

Type: Neutral
Formula: C₁₁H₁₈O₂

SMILES:

OC(=O)C1C2CCCCC2(CC1)C

InChI:

InChI=1/C11H18O2/c1-11-6-3-2-4-9(11)8(5-7-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3358 kcal/mol

Physical Properties
Molecular Weight: 182.263 g/mol	logS: -3.39974	SlogP: 2.6775	Reactive groups: 0

Topological Properties
Globularity: 0.24514	Sterimol/B1: 2.06915	Sterimol/B2: 3.22319	Sterimol/B3: 4.79167
Sterimol/B4: 5.06492	Sterimol/L: 10.939

Surface and Volume Properties
Accessible surface: 365.76	Positive charged surface: 266.61	Negative charged surface: 99.1493	Volume: 189.5
Hydrophobic surface: 265.65	Hydrophilic surface: 100.11

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

MMs02447618
NCID-ZINC05201643