MMsINC Database Search


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MMsINC code: MMs02326206

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OC(Cc1ccccc1)C(C)C

InChI:

InChI=1/C11H16O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.416 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -1.94812	SlogP: 2.24597	Reactive groups: 0

Topological Properties
Globularity: 0.101905	Sterimol/B1: 2.3873	Sterimol/B2: 2.64696	Sterimol/B3: 3.88125
Sterimol/B4: 4.8619	Sterimol/L: 12.3856

Surface and Volume Properties
Accessible surface: 384.111	Positive charged surface: 242.576	Negative charged surface: 141.535	Volume: 186.375
Hydrophobic surface: 310.948	Hydrophilic surface: 73.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.