MMsINC Database Search


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MMsINC code: MMs02277432

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

O=C1C(CCCC1C)(C)c1ccccc1

InChI:

InChI=1/C14H18O/c1-11-7-6-10-14(2,13(11)15)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1856 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -2.97888	SlogP: 3.3334	Reactive groups: 0

Topological Properties
Globularity: 0.152593	Sterimol/B1: 2.48005	Sterimol/B2: 3.57985	Sterimol/B3: 3.76874
Sterimol/B4: 5.36052	Sterimol/L: 12.1832

Surface and Volume Properties
Accessible surface: 398.861	Positive charged surface: 252.91	Negative charged surface: 145.951	Volume: 217.375
Hydrophobic surface: 341.586	Hydrophilic surface: 57.275

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.