MMsINC Database Search


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MMsINC code: MMs00010252

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6809 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -3.20151	SlogP: 3.0126	Reactive groups: 0

Topological Properties
Globularity: 0.0992782	Sterimol/B1: 2.37425	Sterimol/B2: 2.84085	Sterimol/B3: 4.47251
Sterimol/B4: 4.87428	Sterimol/L: 12.1515

Surface and Volume Properties
Accessible surface: 382.914	Positive charged surface: 235.179	Negative charged surface: 147.735	Volume: 182
Hydrophobic surface: 299.292	Hydrophilic surface: 83.622

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.