MMsINC Database Search


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MMsINC code: MMs02287114

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O(CC(C)=C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8102 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.42236	SlogP: 2.94992	Reactive groups: 0

Topological Properties
Globularity: 0.0168183	Sterimol/B1: 2.37624	Sterimol/B2: 2.51223	Sterimol/B3: 3.2391
Sterimol/B4: 4.40862	Sterimol/L: 13.4244

Surface and Volume Properties
Accessible surface: 403.038	Positive charged surface: 242.233	Negative charged surface: 160.804	Volume: 182.375
Hydrophobic surface: 354.351	Hydrophilic surface: 48.687

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.