MMsINC Database Search


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MMsINC code: MMs00465634

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(C)c1cc(ccc1)C(O)CCC

InChI:

InChI=1/C11H16O2/c1-3-5-11(12)9-6-4-7-10(8-9)13-2/h4,6-8,11-12H,3,5H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5771 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.25048	SlogP: 2.6242	Reactive groups: 0

Topological Properties
Globularity: 0.0722368	Sterimol/B1: 2.2333	Sterimol/B2: 2.74566	Sterimol/B3: 4.12548
Sterimol/B4: 5.0749	Sterimol/L: 13.6007

Surface and Volume Properties
Accessible surface: 409.885	Positive charged surface: 291.076	Negative charged surface: 118.809	Volume: 195.5
Hydrophobic surface: 340.903	Hydrophilic surface: 68.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.