MMsINC Database Search


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MMsINC code: MMs02235500

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

Oc1ccc(cc1)C(CC)C

InChI:

InChI=1/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2416 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -3.04251	SlogP: 2.9057	Reactive groups: 0

Topological Properties
Globularity: 0.152909	Sterimol/B1: 2.4476	Sterimol/B2: 3.67597	Sterimol/B3: 3.82568
Sterimol/B4: 4.78679	Sterimol/L: 11.516

Surface and Volume Properties
Accessible surface: 363.458	Positive charged surface: 236.393	Negative charged surface: 127.065	Volume: 167.875
Hydrophobic surface: 270.659	Hydrophilic surface: 92.799

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.