MMsINC Database Search


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MMsINC code: MMs02220663

Type: Neutral
Formula: C₁₄H₁₆O

SMILES:

OC(C(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H16O/c1-10(2)14(15)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14-15H,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3892 kcal/mol

Physical Properties
Molecular Weight: 200.281 g/mol	logS: -3.76453	SlogP: 3.6247	Reactive groups: 0

Topological Properties
Globularity: 0.0714306	Sterimol/B1: 3.23772	Sterimol/B2: 3.29962	Sterimol/B3: 3.74034
Sterimol/B4: 5.1335	Sterimol/L: 13.0909

Surface and Volume Properties
Accessible surface: 415.771	Positive charged surface: 242.689	Negative charged surface: 162.52	Volume: 216.75
Hydrophobic surface: 346	Hydrophilic surface: 69.771

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

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.