MMsINC Database Search


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MMsINC code: MMs02328292

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=C(C)c1ccc(cc1)CC1CCC1

InChI:

InChI=1/C13H16O/c1-10(14)13-7-5-12(6-8-13)9-11-3-2-4-11/h5-8,11H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6092 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -4.12991	SlogP: 3.23177	Reactive groups: 0

Topological Properties
Globularity: 0.066894	Sterimol/B1: 2.28419	Sterimol/B2: 3.131	Sterimol/B3: 3.49299
Sterimol/B4: 5.04913	Sterimol/L: 13.6396

Surface and Volume Properties
Accessible surface: 421.889	Positive charged surface: 149.003	Negative charged surface: 116.111	Volume: 209.5
Hydrophobic surface: 381.704	Hydrophilic surface: 40.185

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.