MMsINC Database Search


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MMsINC code: MMs01742474

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

Oc1ccc(cc1)CCC(O)C

InChI:

InChI=1/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6563 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.3844	SlogP: 1.70557	Reactive groups: 0

Topological Properties
Globularity: 0.0797058	Sterimol/B1: 2.2967	Sterimol/B2: 3.20082	Sterimol/B3: 4.05851
Sterimol/B4: 4.10539	Sterimol/L: 13.1455

Surface and Volume Properties
Accessible surface: 391.744	Positive charged surface: 260.61	Negative charged surface: 131.134	Volume: 176.625
Hydrophobic surface: 275.118	Hydrophilic surface: 116.626

Pharmacophoric Properties
Hydrogen bond donors: 2	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.