MMsINC Database Search


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MMsINC code: MMs00009586

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)c1ccccc1)CCCC

InChI:

InChI=1/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3858 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.81081	SlogP: 2.6435	Reactive groups: 0

Topological Properties
Globularity: 0.0176704	Sterimol/B1: 2.37533	Sterimol/B2: 2.3762	Sterimol/B3: 3.46997
Sterimol/B4: 4.55706	Sterimol/L: 14.7836

Surface and Volume Properties
Accessible surface: 420.952	Positive charged surface: 273.966	Negative charged surface: 146.986	Volume: 190.5
Hydrophobic surface: 359.244	Hydrophilic surface: 61.708

Pharmacophoric Properties
Hydrogen bond donors: 0	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.