MMsINC Database Search


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MMsINC code: MMs02393060

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

Oc1ccc2c(CCCC2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6798 kcal/mol

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

Topological Properties
Globularity: 0.0791342	Sterimol/B1: 2.13737	Sterimol/B2: 2.87022	Sterimol/B3: 3.03309
Sterimol/B4: 6.44722	Sterimol/L: 10.6761

Surface and Volume Properties
Accessible surface: 358.66	Positive charged surface: 247.822	Negative charged surface: 110.838	Volume: 174
Hydrophobic surface: 315.146	Hydrophilic surface: 43.514

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.