MMsINC Database Search


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MMsINC code: MMs03236285

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

O=C(\C=C\c1ccccc1)CCCCC

InChI:

InChI=1/C14H18O/c1-2-3-5-10-14(15)12-11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9304 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -3.9504	SlogP: 3.8492	Reactive groups: 1

Topological Properties
Globularity: 0.0124529	Sterimol/B1: 2.37583	Sterimol/B2: 2.37656	Sterimol/B3: 3.60895
Sterimol/B4: 4.25591	Sterimol/L: 17.3663

Surface and Volume Properties
Accessible surface: 483.441	Positive charged surface: 304.593	Negative charged surface: 178.848	Volume: 228.625
Hydrophobic surface: 428.407	Hydrophilic surface: 55.034

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.