MMsINC Database Search


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MMsINC code: MMs02317479

Type: Neutral
Formula: C₁₄H₁₆O

SMILES:

O=C(C)C1CC=CCC1c1ccccc1

InChI:

InChI=1/C14H16O/c1-11(15)13-9-5-6-10-14(13)12-7-3-2-4-8-12/h2-8,13-14H,9-10H2,1H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2696 kcal/mol

Physical Properties
Molecular Weight: 200.281 g/mol	logS: -2.12161	SlogP: 3.3254	Reactive groups: 0

Topological Properties
Globularity: 0.237702	Sterimol/B1: 2.16748	Sterimol/B2: 2.88337	Sterimol/B3: 4.05879
Sterimol/B4: 6.14586	Sterimol/L: 12.0929

Surface and Volume Properties
Accessible surface: 404.266	Positive charged surface: 256.843	Negative charged surface: 147.423	Volume: 213.875
Hydrophobic surface: 357.32	Hydrophilic surface: 46.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.