MMsINC Database Search


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MMsINC code: MMs02399166

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

Oc1c2c(CCCC2)c(cc1)C

InChI:

InChI=1/C11H14O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h6-7,12H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5824 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -3.05964	SlogP: 2.57936	Reactive groups: 0

Topological Properties
Globularity: 0.0916023	Sterimol/B1: 2.18816	Sterimol/B2: 2.8382	Sterimol/B3: 3.02972
Sterimol/B4: 6.75409	Sterimol/L: 10.0569

Surface and Volume Properties
Accessible surface: 359.262	Positive charged surface: 247.162	Negative charged surface: 112.1	Volume: 175.5
Hydrophobic surface: 316.295	Hydrophilic surface: 42.967

Pharmacophoric Properties
Hydrogen bond donors: 1	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.