MMsINC Database Search


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MMsINC code: MMs03506306

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

OC(C(C)=C)CCC(CCO)C

InChI:

InChI=1/C10H20O2/c1-8(2)10(12)5-4-9(3)6-7-11/h9-12H,1,4-7H2,2-3H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2884 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -1.02094	SlogP: 1.7221	Reactive groups: 0

Topological Properties
Globularity: 0.0815469	Sterimol/B1: 1.969	Sterimol/B2: 2.90531	Sterimol/B3: 3.74938
Sterimol/B4: 5.26344	Sterimol/L: 13.8938

Surface and Volume Properties
Accessible surface: 418.175	Positive charged surface: 299.92	Negative charged surface: 118.255	Volume: 198.25
Hydrophobic surface: 271.44	Hydrophilic surface: 146.735

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: no related molecules available.