MMsINC Database Search


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MMsINC code: MMs01232439

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O1C(CC(CC1C)=C)c1ccc(OC)cc1

InChI:

InChI=1/C14H18O2/c1-10-8-11(2)16-14(9-10)12-4-6-13(15-3)7-5-12/h4-7,11,14H,1,8-9H2,2-3H3/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1952 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -2.61062	SlogP: 3.5869	Reactive groups: 0

Topological Properties
Globularity: 0.123857	Sterimol/B1: 2.41861	Sterimol/B2: 3.40337	Sterimol/B3: 4.32451
Sterimol/B4: 5.26222	Sterimol/L: 14.3216

Surface and Volume Properties
Accessible surface: 457.054	Positive charged surface: 315.901	Negative charged surface: 141.154	Volume: 231.25
Hydrophobic surface: 386.994	Hydrophilic surface: 70.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.