MMsINC Database Search


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MMsINC code: MMs02327648

Type: Neutral
Formula: C₁₀H₁₈O₂

SMILES:

O=C1CCCCC1C(O)C(C)C

InChI:

InChI=1/C10H18O2/c1-7(2)10(12)8-5-3-4-6-9(8)11/h7-8,10,12H,3-6H2,1-2H3/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8941 kcal/mol

Physical Properties
Molecular Weight: 170.252 g/mol	logS: -1.1561	SlogP: 1.7626	Reactive groups: 0

Topological Properties
Globularity: 0.19736	Sterimol/B1: 2.24696	Sterimol/B2: 2.44376	Sterimol/B3: 4.44082
Sterimol/B4: 5.07009	Sterimol/L: 11.3123

Surface and Volume Properties
Accessible surface: 371.853	Positive charged surface: 259.878	Negative charged surface: 111.975	Volume: 183.125
Hydrophobic surface: 270.133	Hydrophilic surface: 101.72

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