MMsINC Database Search


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MMsINC code: MMs01243456

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=C(C1CC1)c1ccc(cc1)C

InChI:

InChI=1/C11H12O/c1-8-2-4-9(5-3-8)11(12)10-6-7-10/h2-5,10H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7318 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.47257	SlogP: 2.58772	Reactive groups: 0

Topological Properties
Globularity: 0.0419095	Sterimol/B1: 2.75756	Sterimol/B2: 2.83143	Sterimol/B3: 3.24588
Sterimol/B4: 4.4081	Sterimol/L: 11.9888

Surface and Volume Properties
Accessible surface: 380.598	Positive charged surface: 216.854	Negative charged surface: 163.744	Volume: 175.5
Hydrophobic surface: 307.839	Hydrophilic surface: 72.759

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

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.