MMsINC Database Search


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MMsINC code: MMs02879969

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=C(C(C)c1ccccc1)CC

InChI:

InChI=1/C11H14O/c1-3-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3105 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.16216	SlogP: 2.7692	Reactive groups: 1

Topological Properties
Globularity: 0.194623	Sterimol/B1: 2.41755	Sterimol/B2: 3.58762	Sterimol/B3: 3.5961
Sterimol/B4: 5.53879	Sterimol/L: 12.0996

Surface and Volume Properties
Accessible surface: 379.976	Positive charged surface: 241.833	Negative charged surface: 138.143	Volume: 181.875
Hydrophobic surface: 320.157	Hydrophilic surface: 59.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.