MMsINC Database Search


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MMsINC code: MMs03205609

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

OC(=O)\C=C(\C)/c1ccc(cc1)CCCCC

InChI:

InChI=1/C15H20O2/c1-3-4-5-6-13-7-9-14(10-8-13)12(2)11-15(16)17/h7-11H,3-6H2,1-2H3,(H,16,17)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6212 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -4.7253	SlogP: 3.90717	Reactive groups: 0

Topological Properties
Globularity: 0.0475135	Sterimol/B1: 2.76745	Sterimol/B2: 3.59103	Sterimol/B3: 3.75414
Sterimol/B4: 4.08543	Sterimol/L: 17.8262

Surface and Volume Properties
Accessible surface: 509.978	Positive charged surface: 340.846	Negative charged surface: 169.132	Volume: 252.5
Hydrophobic surface: 394.296	Hydrophilic surface: 115.682

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

MMs03205610
PUBCHEM-ZINC05125487