MMsINC Database Search


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MMsINC code: MMs02183195

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

OC(C1CCCC=C1)c1ccc(cc1)C

InChI:

InChI=1/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h3,5,7-10,12,14-15H,2,4,6H2,1H3/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3793 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -2.95332	SlogP: 3.48022	Reactive groups: 0

Topological Properties
Globularity: 0.0853496	Sterimol/B1: 2.7632	Sterimol/B2: 3.64634	Sterimol/B3: 4.48038
Sterimol/B4: 4.58875	Sterimol/L: 13.3693

Surface and Volume Properties
Accessible surface: 429.636	Positive charged surface: 281.672	Negative charged surface: 147.964	Volume: 221.75
Hydrophobic surface: 375.211	Hydrophilic surface: 54.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.