MMsINC Database Search


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MMsINC code: MMs02325634

Type: Neutral
Formula: C₁₃H₁₄O

SMILES:

O=C(C=1CCCCC=1)c1ccccc1

InChI:

InChI=1/C13H14O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7059 kcal/mol

Physical Properties
Molecular Weight: 186.254 g/mol	logS: -3.46177	SlogP: 3.3697	Reactive groups: 1

Topological Properties
Globularity: 0.103001	Sterimol/B1: 3.07121	Sterimol/B2: 3.08956	Sterimol/B3: 3.93383
Sterimol/B4: 5.13	Sterimol/L: 12.4142

Surface and Volume Properties
Accessible surface: 400.042	Positive charged surface: 245.218	Negative charged surface: 154.824	Volume: 199
Hydrophobic surface: 356.484	Hydrophilic surface: 43.558

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.