MMsINC Database Search


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MMsINC code: MMs03458743

Type: Neutral
Formula: C₁₂H₂₂O

SMILES:

OC1(CCCC1CC=C(C)C)CC

InChI:

InChI=1/C12H22O/c1-4-12(13)9-5-6-11(12)8-7-10(2)3/h7,11,13H,4-6,8-9H2,1-3H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2224 kcal/mol

Physical Properties
Molecular Weight: 182.307 g/mol	logS: -2.41331	SlogP: 3.2839	Reactive groups: 0

Topological Properties
Globularity: 0.0994257	Sterimol/B1: 2.40219	Sterimol/B2: 2.65466	Sterimol/B3: 3.91791
Sterimol/B4: 6.54143	Sterimol/L: 11.8281

Surface and Volume Properties
Accessible surface: 423.601	Positive charged surface: 305.559	Negative charged surface: 118.042	Volume: 211.625
Hydrophobic surface: 356.407	Hydrophilic surface: 67.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.