MMsINC Database Search


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MMsINC code: MMs03506078

Type: Neutral
Formula: C₁₄H₂₄O₂

SMILES:

OC(C(CCC=1CCC(CC=1)C=O)C)(C)C

InChI:

InChI=1/C14H24O2/c1-11(14(2,3)16)4-5-12-6-8-13(10-15)9-7-12/h6,10-11,13,16H,4-5,7-9H2,1-3H3/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0211 kcal/mol

Physical Properties
Molecular Weight: 224.344 g/mol	logS: -1.57544	SlogP: 3.099	Reactive groups: 1

Topological Properties
Globularity: 0.0917682	Sterimol/B1: 2.01804	Sterimol/B2: 3.17014	Sterimol/B3: 3.96293
Sterimol/B4: 5.77182	Sterimol/L: 14.5363

Surface and Volume Properties
Accessible surface: 476.04	Positive charged surface: 330.142	Negative charged surface: 145.898	Volume: 249.375
Hydrophobic surface: 319.398	Hydrophilic surface: 156.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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.