MMsINC Database Search


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MMsINC code: MMs03247876

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O(C(C(C)C)=C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9368 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.31641	SlogP: 3.2351	Reactive groups: 1

Topological Properties
Globularity: 0.246646	Sterimol/B1: 2.42286	Sterimol/B2: 3.64342	Sterimol/B3: 4.37743
Sterimol/B4: 4.75814	Sterimol/L: 10.8229

Surface and Volume Properties
Accessible surface: 375.21	Positive charged surface: 229.852	Negative charged surface: 145.357	Volume: 181.125
Hydrophobic surface: 309.485	Hydrophilic surface: 65.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.