MMsINC Database Search


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MMsINC code: MMs02853147

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=CCCCc1ccccc1

InChI:

InChI=1/C10H12O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,9H,4-5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2446 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -1.8496	SlogP: 2.20817	Reactive groups: 1

Topological Properties
Globularity: 0.0927725	Sterimol/B1: 2.62657	Sterimol/B2: 3.55106	Sterimol/B3: 3.61622
Sterimol/B4: 3.62205	Sterimol/L: 12.4806

Surface and Volume Properties
Accessible surface: 368.078	Positive charged surface: 225.928	Negative charged surface: 142.15	Volume: 165.125
Hydrophobic surface: 305.212	Hydrophilic surface: 62.866

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.