MMsINC Database Search


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MMsINC code: MMs02315264

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

Oc1ccccc1C(=O)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4604 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.56741	SlogP: 2.7651	Reactive groups: 0

Topological Properties
Globularity: 0.0244076	Sterimol/B1: 2.44501	Sterimol/B2: 2.44572	Sterimol/B3: 4.08283
Sterimol/B4: 4.28732	Sterimol/L: 13.7816

Surface and Volume Properties
Accessible surface: 403.052	Positive charged surface: 267.933	Negative charged surface: 135.119	Volume: 187.125
Hydrophobic surface: 310.901	Hydrophilic surface: 92.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.