MMsINC Database Search


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MMsINC code: MMs02387801

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O1CCCC1COc1ccccc1

InChI:

InChI=1/C11H14O2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11H,4,7-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3632 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.13028	SlogP: 2.2444	Reactive groups: 0

Topological Properties
Globularity: 0.041554	Sterimol/B1: 2.82571	Sterimol/B2: 3.19355	Sterimol/B3: 3.49324
Sterimol/B4: 4.15612	Sterimol/L: 13.463

Surface and Volume Properties
Accessible surface: 408.011	Positive charged surface: 279.229	Negative charged surface: 128.782	Volume: 186
Hydrophobic surface: 387.288	Hydrophilic surface: 20.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.