MMsINC Database Search


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MMsINC code: MMs02745981

Type: Neutral
Formula: C₁₂H₁₂O

SMILES:

O=C1CCCC=C1c1ccccc1

InChI:

InChI=1/C12H12O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-8H,4-5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2196 kcal/mol

Physical Properties
Molecular Weight: 172.227 g/mol	logS: -2.6331	SlogP: 2.823	Reactive groups: 1

Topological Properties
Globularity: 0.101105	Sterimol/B1: 3.22074	Sterimol/B2: 3.25795	Sterimol/B3: 3.48891
Sterimol/B4: 3.52904	Sterimol/L: 12.1808

Surface and Volume Properties
Accessible surface: 386.093	Positive charged surface: 233.685	Negative charged surface: 152.408	Volume: 182.25
Hydrophobic surface: 339.782	Hydrophilic surface: 46.311

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.