MMsINC Database Search


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MMsINC code: MMs01771576

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

OC(C1CC1)c1ccc(cc1)C

InChI:

InChI=1/C11H14O/c1-8-2-4-9(5-3-8)11(12)10-6-7-10/h2-5,10-12H,6-7H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2466 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.25853	SlogP: 2.53392	Reactive groups: 0

Topological Properties
Globularity: 0.0829307	Sterimol/B1: 2.73063	Sterimol/B2: 3.42828	Sterimol/B3: 3.52418
Sterimol/B4: 3.86698	Sterimol/L: 11.9631

Surface and Volume Properties
Accessible surface: 386.181	Positive charged surface: 236.769	Negative charged surface: 149.412	Volume: 182.75
Hydrophobic surface: 310.389	Hydrophilic surface: 75.792

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.