MMsINC Database Search


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MMsINC code: MMs02458808

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

OC1(CC(C)C(CC1O)C)c1ccccc1

InChI:

InChI=1/C14H20O2/c1-10-8-13(15)14(16,9-11(10)2)12-6-4-3-5-7-12/h3-7,10-11,13,15-16H,8-9H2,1-2H3/t10-,11-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7291 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -2.93972	SlogP: 2.6126	Reactive groups: 0

Topological Properties
Globularity: 0.144078	Sterimol/B1: 3.18173	Sterimol/B2: 3.72332	Sterimol/B3: 3.74781
Sterimol/B4: 4.7203	Sterimol/L: 12.9918

Surface and Volume Properties
Accessible surface: 434.011	Positive charged surface: 288.236	Negative charged surface: 145.776	Volume: 232.625
Hydrophobic surface: 335.571	Hydrophilic surface: 98.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.